CID 159034545

C37H47BF2N4NaO8P — CID 159034545

IUPAC—
SMILESCC(C)OC(=O)[C@@H](C)CP(=O)(CCN1CCC[C@]2(C)C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]12)Oc1ccccc1.C[B-]N.[Na+]
InChIInChI=1S/C36H42F2N3O8P.CH5BN.Na/c1-22(2)48-35(46)23(3)21-50(47,49-26-9-6-5-7-10-26)16-15-40-14-8-13-36(4)29(40)20-41-19-27(31(42)32(43)30(41)33(36)44)34(45)39-18-24-11-12-25(37)17-28(24)38;1-2-3;/h5-7,9-12,17,19,22-23,29,43H,8,13-16,18,20-21H2,1-4H3,(H,39,45);3H2,1H3;/q;-1;+1/t23-,29-,36-,50?;;/m0../s1
InChIKeyYSMKQHIZRVBZJW-JBGVMUDMSA-N
MW778.58 g/mol
LogP1.99
Rot. Bonds12

About CID 159034545

CID 159034545 (PubChem CID 159034545) has the molecular formula C37H47BF2N4NaO8P and a molecular weight of 778.58 g/mol.

Molecular Properties

Compound NameCID 159034545
PubChem CID159034545
Molecular FormulaC37H47BF2N4NaO8P
Molecular Weight778.58 g/mol
Exact Mass778.31
IUPAC Name—
SMILESCC(C)OC(=O)[C@@H](C)CP(=O)(CCN1CCC[C@]2(C)C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]12)Oc1ccccc1.C[B-]N.[Na+]
InChIInChI=1S/C36H42F2N3O8P.CH5BN.Na/c1-22(2)48-35(46)23(3)21-50(47,49-26-9-6-5-7-10-26)16-15-40-14-8-13-36(4)29(40)20-41-19-27(31(42)32(43)30(41)33(36)44)34(45)39-18-24-11-12-25(37)17-28(24)38;1-2-3;/h5-7,9-12,17,19,22-23,29,43H,8,13-16,18,20-21H2,1-4H3,(H,39,45);3H2,1H3;/q;-1;+1/t23-,29-,36-,50?;;/m0../s1
InChIKeyYSMKQHIZRVBZJW-JBGVMUDMSA-N
XLogP1.99
TPSA170.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.58
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
CID 159553800
[2-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 140943092
(7R,8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-7-methoxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471206
N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 155273838
bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 158657193
(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide
CID 155273828
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 157446817
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596615
(5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713672
N-[(2,4-difluorophenyl)methyl]-3-ethenyl-2-ethyl-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 175637376
(12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
CID 144818426
(3R,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-4-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 129138204

Frequently Asked Questions

What is the IUPAC name of CID 159034545?
The IUPAC name of CID 159034545 (CID 159034545) is not available.
What is the SMILES notation for CID 159034545?
The canonical SMILES for CID 159034545 is CC(C)OC(=O)[C@@H](C)CP(=O)(CCN1CCC[C@]2(C)C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]12)Oc1ccccc1.C[B-]N.[Na+].
What is the InChIKey of CID 159034545?
The InChIKey is YSMKQHIZRVBZJW-JBGVMUDMSA-N. The full InChI is InChI=1S/C36H42F2N3O8P.CH5BN.Na/c1-22(2)48-35(46)23(3)21-50(47,49-26-9-6-5-7-10-26)16-15-40-14-8-13-36(4)29(40)20-41-19-27(31(42)32(43)30(41)33(36)44)34(45)39-18-24-11-12-25(37)17-28(24)38;1-2-3;/h5-7,9-12,17,19,22-23,29,43H,8,13-16,18,20-21H2,1-4H3,(H,39,45);3H2,1H3;/q;-1;+1/t23-,29-,36-,50?;;/m0../s1.
What are the key properties of CID 159034545?
CID 159034545 has a molecular weight of 778.58 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159034545 is sourced from PubChem (CID 159034545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).