CID 157215227

C49H55BF2N6NaO3 — CID 157215227

IUPAC—
SMILESCO.O=C(/C=C/c1cnc2ccc(F)cc2c1)CCCCc1ccc2c(n1)NCCC2.OC(/C=C/c1cnc2ccc(F)cc2c1)CCCCc1ccc2c(n1)NCCC2.[B].[H-].[Na+]
InChIInChI=1S/C24H26FN3O.C24H24FN3O.CH4O.B.Na.H/c2*25-20-9-12-23-19(15-20)14-17(16-27-23)7-11-22(29)6-2-1-5-21-10-8-18-4-3-13-26-24(18)28-21;1-2;;;/h7-12,14-16,22,29H,1-6,13H2,(H,26,28);7-12,14-16H,1-6,13H2,(H,26,28);2H,1H3;;;/q;;;;+1;-1/b2*11-7+;;;;
InChIKeyDXRDACCXJNWKSS-CCZRAKGASA-N
MW847.82 g/mol
LogP6.38
Rot. Bonds14

About CID 157215227

CID 157215227 (PubChem CID 157215227) has the molecular formula C49H55BF2N6NaO3 and a molecular weight of 847.82 g/mol.

Molecular Properties

Compound NameCID 157215227
PubChem CID157215227
Molecular FormulaC49H55BF2N6NaO3
Molecular Weight847.82 g/mol
Exact Mass847.43
IUPAC Name—
SMILESCO.O=C(/C=C/c1cnc2ccc(F)cc2c1)CCCCc1ccc2c(n1)NCCC2.OC(/C=C/c1cnc2ccc(F)cc2c1)CCCCc1ccc2c(n1)NCCC2.[B].[H-].[Na+]
InChIInChI=1S/C24H26FN3O.C24H24FN3O.CH4O.B.Na.H/c2*25-20-9-12-23-19(15-20)14-17(16-27-23)7-11-22(29)6-2-1-5-21-10-8-18-4-3-13-26-24(18)28-21;1-2;;;/h7-12,14-16,22,29H,1-6,13H2,(H,26,28);7-12,14-16H,1-6,13H2,(H,26,28);2H,1H3;;;/q;;;;+1;-1/b2*11-7+;;;;
InChIKeyDXRDACCXJNWKSS-CCZRAKGASA-N
XLogP6.38
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.82
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one
CID 123151596
1-quinolin-3-yl-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 54062705
7-[(E)-7-(6-methylquinolin-3-yl)-5-nitrosohept-6-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 166895330
(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 11485411
7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
CID 123531103
(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 159102144
N-(1-quinolin-3-ylpropyl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
CID 20691582
ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 54463792
2-(azetidine-3-carbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 166939098
(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol
CID 157113050
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one
CID 123798988

Frequently Asked Questions

What is the IUPAC name of CID 157215227?
The IUPAC name of CID 157215227 (CID 157215227) is not available.
What is the SMILES notation for CID 157215227?
The canonical SMILES for CID 157215227 is CO.O=C(/C=C/c1cnc2ccc(F)cc2c1)CCCCc1ccc2c(n1)NCCC2.OC(/C=C/c1cnc2ccc(F)cc2c1)CCCCc1ccc2c(n1)NCCC2.[B].[H-].[Na+].
What is the InChIKey of CID 157215227?
The InChIKey is DXRDACCXJNWKSS-CCZRAKGASA-N. The full InChI is InChI=1S/C24H26FN3O.C24H24FN3O.CH4O.B.Na.H/c2*25-20-9-12-23-19(15-20)14-17(16-27-23)7-11-22(29)6-2-1-5-21-10-8-18-4-3-13-26-24(18)28-21;1-2;;;/h7-12,14-16,22,29H,1-6,13H2,(H,26,28);7-12,14-16H,1-6,13H2,(H,26,28);2H,1H3;;;/q;;;;+1;-1/b2*11-7+;;;;.
What are the key properties of CID 157215227?
CID 157215227 has a molecular weight of 847.82 g/mol, XLogP of 6.38, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157215227 is sourced from PubChem (CID 157215227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).