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

C28H25FN6O4 — CID 91015660

IUPACN-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESO=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncn1)c1ccc(C(=O)c2c(O)cc3cccnc3c2F)cc1
InChIInChI=1S/C28H25FN6O4/c29-24-23(22(36)13-18-3-1-11-32-25(18)24)26(37)16-5-7-17(8-6-16)27(38)34-19-4-2-10-30-14-21(19)35-28(39)20-9-12-31-15-33-20/h1,3,5-9,11-13,15,19,21,30,36H,2,4,10,14H2,(H,34,38)(H,35,39)/t19-,21-/m1/s1
InChIKeyNTGNQQWSZFWFIU-TZIWHRDSSA-N
MW528.54 g/mol
LogP2.38
Rot. Bonds6

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

N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide (PubChem CID 91015660) has the molecular formula C28H25FN6O4 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
PubChem CID91015660
Molecular FormulaC28H25FN6O4
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC NameN-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESO=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncn1)c1ccc(C(=O)c2c(O)cc3cccnc3c2F)cc1
InChIInChI=1S/C28H25FN6O4/c29-24-23(22(36)13-18-3-1-11-32-25(18)24)26(37)16-5-7-17(8-6-16)27(38)34-19-4-2-10-30-14-21(19)35-28(39)20-9-12-31-15-33-20/h1,3,5-9,11-13,15,19,21,30,36H,2,4,10,14H2,(H,34,38)(H,35,39)/t19-,21-/m1/s1
InChIKeyNTGNQQWSZFWFIU-TZIWHRDSSA-N
XLogP2.38
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 52.38
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-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide (CID 91015660) is N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide is O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncn1)c1ccc(C(=O)c2c(O)cc3cccnc3c2F)cc1.
What is the InChIKey of N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The InChIKey is NTGNQQWSZFWFIU-TZIWHRDSSA-N. The full InChI is InChI=1S/C28H25FN6O4/c29-24-23(22(36)13-18-3-1-11-32-25(18)24)26(37)16-5-7-17(8-6-16)27(38)34-19-4-2-10-30-14-21(19)35-28(39)20-9-12-31-15-33-20/h1,3,5-9,11-13,15,19,21,30,36H,2,4,10,14H2,(H,34,38)(H,35,39)/t19-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
N-[(3R,4R)-4-[[4-(8-fluoro-6-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 2.38, 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-hydroxyquinoline-7-carbonyl)benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 91015660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).