10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one

C40H53F2N3O2+2 — CID 123182129

IUPAC10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one
SMILESCCCCC(C)CC1(Cc2cc[n+]3c(c2)-c2c(cc(F)nc2F)CC2(COC(=O)c4cccc[n+]42)C3(CC)C(C)CC)CCCCC1
InChIInChI=1S/C40H53F2N3O2/c1-6-9-15-28(4)24-38(18-12-10-13-19-38)25-30-17-21-45-33(22-30)35-31(23-34(41)43-36(35)42)26-39(40(45,8-3)29(5)7-2)27-47-37(46)32-16-11-14-20-44(32)39/h11,14,16-17,20-23,28-29H,6-10,12-13,15,18-19,24-27H2,1-5H3/q+2
InChIKeyFYDGPMHHUIGZKJ-UHFFFAOYSA-N
MW645.88 g/mol
LogP8.58
Rot. Bonds10

About 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one

10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one (PubChem CID 123182129) has the molecular formula C40H53F2N3O2+2 and a molecular weight of 645.88 g/mol. Its IUPAC name is 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one.

Molecular Properties

Compound Name10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one
PubChem CID123182129
Molecular FormulaC40H53F2N3O2+2
Molecular Weight645.88 g/mol
Exact Mass645.41
IUPAC Name10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one
SMILESCCCCC(C)CC1(Cc2cc[n+]3c(c2)-c2c(cc(F)nc2F)CC2(COC(=O)c4cccc[n+]42)C3(CC)C(C)CC)CCCCC1
InChIInChI=1S/C40H53F2N3O2/c1-6-9-15-28(4)24-38(18-12-10-13-19-38)25-30-17-21-45-33(22-30)35-31(23-34(41)43-36(35)42)26-39(40(45,8-3)29(5)7-2)27-47-37(46)32-16-11-14-20-44(32)39/h11,14,16-17,20-23,28-29H,6-10,12-13,15,18-19,24-27H2,1-5H3/q+2
InChIKeyFYDGPMHHUIGZKJ-UHFFFAOYSA-N
XLogP8.58
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.88
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one with MolForge

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Related Compounds

Bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate
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CID 89474498
4-[6,7,7-Triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 90912905
3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
CID 91027769
Methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate
CID 91108689
3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
CID 91164975
methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methyl-11bH-benzo[a]quinolizin-7-yl)ethyl]pyridin-1-ium-2-carboxylate
CID 91347070
4-[3,5-Difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 91496095
3-(7,7-Diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
CID 91586123
Ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate
CID 118902395
ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
CID 118902463
Ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate
CID 118902627

Frequently Asked Questions

What is the IUPAC name of 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one?
The IUPAC name of 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one (CID 123182129) is 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one.
What is the SMILES notation for 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one?
The canonical SMILES for 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one is CCCCC(C)CC1(Cc2cc[n+]3c(c2)-c2c(cc(F)nc2F)CC2(COC(=O)c4cccc[n+]42)C3(CC)C(C)CC)CCCCC1.
What is the InChIKey of 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one?
The InChIKey is FYDGPMHHUIGZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53F2N3O2/c1-6-9-15-28(4)24-38(18-12-10-13-19-38)25-30-17-21-45-33(22-30)35-31(23-34(41)43-36(35)42)26-39(40(45,8-3)29(5)7-2)27-47-37(46)32-16-11-14-20-44(32)39/h11,14,16-17,20-23,28-29H,6-10,12-13,15,18-19,24-27H2,1-5H3/q+2.
What are the key properties of 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one?
10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one has a molecular weight of 645.88 g/mol, XLogP of 8.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one is sourced from PubChem (CID 123182129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).