N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide

C29H27FN6O4 — CID 90966518

IUPACN-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESCc1ccc2cc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncn4)cc3)c(F)c2n1
InChIInChI=1S/C29H27FN6O4/c1-16-4-5-19-13-23(37)24(25(30)26(19)34-16)27(38)17-6-8-18(9-7-17)28(39)35-20-3-2-11-31-14-22(20)36-29(40)21-10-12-32-15-33-21/h4-10,12-13,15,20,22,31,37H,2-3,11,14H2,1H3,(H,35,39)(H,36,40)/t20-,22-/m1/s1
InChIKeyLQSVFOQYSBXUDT-IFMALSPDSA-N
MW542.57 g/mol
LogP2.69
Rot. Bonds6

About N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide

N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide (PubChem CID 90966518) has the molecular formula C29H27FN6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
PubChem CID90966518
Molecular FormulaC29H27FN6O4
Molecular Weight542.57 g/mol
Exact Mass542.21
IUPAC NameN-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESCc1ccc2cc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncn4)cc3)c(F)c2n1
InChIInChI=1S/C29H27FN6O4/c1-16-4-5-19-13-23(37)24(25(30)26(19)34-16)27(38)17-6-8-18(9-7-17)28(39)35-20-3-2-11-31-14-22(20)36-29(40)21-10-12-32-15-33-21/h4-10,12-13,15,20,22,31,37H,2-3,11,14H2,1H3,(H,35,39)(H,36,40)/t20-,22-/m1/s1
InChIKeyLQSVFOQYSBXUDT-IFMALSPDSA-N
XLogP2.69
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide (CID 90966518) is N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide is Cc1ccc2cc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c4ccncn4)cc3)c(F)c2n1.
What is the InChIKey of N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The InChIKey is LQSVFOQYSBXUDT-IFMALSPDSA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-16-4-5-19-13-23(37)24(25(30)26(19)34-16)27(38)17-6-8-18(9-7-17)28(39)35-20-3-2-11-31-14-22(20)36-29(40)21-10-12-32-15-33-21/h4-10,12-13,15,20,22,31,37H,2-3,11,14H2,1H3,(H,35,39)(H,36,40)/t20-,22-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxy-2-methylquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90966518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).