2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C83H101BrF2N14O12Si — CID 157349031

IUPAC2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESC#CCCCCC1Oc2cccnc2NC1=O.C#C[Si](C)(C)C.CC[C@@](O)(Cn1nncc1CCCCC1Oc2cccnc2NC1=O)c1ccc(F)c(OCC2CC2)c1.CC[C@@](O)(Cn1nncc1CCCCC1Oc2cccnc2NC1=O)c1ccc(F)c(OCC2CC2)c1.O=C1Nc2ncccc2OC1CCCCBr
InChIInChI=1S/2C27H32FN5O4.C13H14N2O2.C11H13BrN2O2.C5H10Si/c2*1-2-27(35,19-11-12-21(28)24(14-19)36-16-18-9-10-18)17-33-20(15-30-32-33)6-3-4-7-23-26(34)31-25-22(37-23)8-5-13-29-25;1-2-3-4-5-7-11-13(16)15-12-10(17-11)8-6-9-14-12;12-6-2-1-4-9-11(15)14-10-8(16-9)5-3-7-13-10;1-5-6(2,3)4/h2*5,8,11-15,18,23,35H,2-4,6-7,9-10,16-17H2,1H3,(H,29,31,34);1,6,8-9,11H,3-5,7H2,(H,14,15,16);3,5,7,9H,1-2,4,6H2,(H,13,14,15);1H,2-4H3/t2*23?,27-;;;/m11.../s1
InChIKeyBHHRJGRWHIZIGD-PMMASORISA-N
MW1632.79 g/mol
LogP13.84
Rot. Bonds32

About 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 157349031) has the molecular formula C83H101BrF2N14O12Si and a molecular weight of 1632.79 g/mol. Its IUPAC name is 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID157349031
Molecular FormulaC83H101BrF2N14O12Si
Molecular Weight1632.79 g/mol
Exact Mass1630.66
IUPAC Name2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESC#CCCCCC1Oc2cccnc2NC1=O.C#C[Si](C)(C)C.CC[C@@](O)(Cn1nncc1CCCCC1Oc2cccnc2NC1=O)c1ccc(F)c(OCC2CC2)c1.CC[C@@](O)(Cn1nncc1CCCCC1Oc2cccnc2NC1=O)c1ccc(F)c(OCC2CC2)c1.O=C1Nc2ncccc2OC1CCCCBr
InChIInChI=1S/2C27H32FN5O4.C13H14N2O2.C11H13BrN2O2.C5H10Si/c2*1-2-27(35,19-11-12-21(28)24(14-19)36-16-18-9-10-18)17-33-20(15-30-32-33)6-3-4-7-23-26(34)31-25-22(37-23)8-5-13-29-25;1-2-3-4-5-7-11-13(16)15-12-10(17-11)8-6-9-14-12;12-6-2-1-4-9-11(15)14-10-8(16-9)5-3-7-13-10;1-5-6(2,3)4/h2*5,8,11-15,18,23,35H,2-4,6-7,9-10,16-17H2,1H3,(H,29,31,34);1,6,8-9,11H,3-5,7H2,(H,14,15,16);3,5,7,9H,1-2,4,6H2,(H,13,14,15);1H,2-4H3/t2*23?,27-;;;/m11.../s1
InChIKeyBHHRJGRWHIZIGD-PMMASORISA-N
XLogP13.84
TPSA325.22 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001632.79
LogP ≤ 513.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Related Compounds

2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 148764976
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione
CID 118863570
6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118863567
2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-(5-propyltriazol-1-yl)butan-2-ol
CID 134374561
4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid
CID 139460725
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione
CID 90273490
(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol
CID 70910105
1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione
CID 153312122
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide
CID 134558234
1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
CID 70910255
2-(2-aminoethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990341
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one
CID 123239021

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 157349031) is 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is C#CCCCCC1Oc2cccnc2NC1=O.C#C[Si](C)(C)C.CC[C@@](O)(Cn1nncc1CCCCC1Oc2cccnc2NC1=O)c1ccc(F)c(OCC2CC2)c1.CC[C@@](O)(Cn1nncc1CCCCC1Oc2cccnc2NC1=O)c1ccc(F)c(OCC2CC2)c1.O=C1Nc2ncccc2OC1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is BHHRJGRWHIZIGD-PMMASORISA-N. The full InChI is InChI=1S/2C27H32FN5O4.C13H14N2O2.C11H13BrN2O2.C5H10Si/c2*1-2-27(35,19-11-12-21(28)24(14-19)36-16-18-9-10-18)17-33-20(15-30-32-33)6-3-4-7-23-26(34)31-25-22(37-23)8-5-13-29-25;1-2-3-4-5-7-11-13(16)15-12-10(17-11)8-6-9-14-12;12-6-2-1-4-9-11(15)14-10-8(16-9)5-3-7-13-10;1-5-6(2,3)4/h2*5,8,11-15,18,23,35H,2-4,6-7,9-10,16-17H2,1H3,(H,29,31,34);1,6,8-9,11H,3-5,7H2,(H,14,15,16);3,5,7,9H,1-2,4,6H2,(H,13,14,15);1H,2-4H3/t2*23?,27-;;;/m11.../s1.
What are the key properties of 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 1632.79 g/mol, XLogP of 13.84, 32 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 157349031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).