(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide

C28H29ClF3N7O3 — CID 10326299

IUPAC(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C28H29ClF3N7O3/c29-18-6-9-20-22(15-18)35-24(33)16-23(20)37-11-13-38(14-12-37)26(41)36-21-3-1-2-10-39(25(21)40)27(42)34-19-7-4-17(5-8-19)28(30,31)32/h4-9,15-16,21H,1-3,10-14H2,(H2,33,35)(H,34,42)(H,36,41)/t21-/m0/s1
InChIKeyRPGIUYJRPYIIKM-NRFANRHFSA-N
MW604.03 g/mol
LogP4.93
Rot. Bonds3

About (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide

(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide (PubChem CID 10326299) has the molecular formula C28H29ClF3N7O3 and a molecular weight of 604.03 g/mol. Its IUPAC name is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
PubChem CID10326299
Molecular FormulaC28H29ClF3N7O3
Molecular Weight604.03 g/mol
Exact Mass603.20
IUPAC Name(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C28H29ClF3N7O3/c29-18-6-9-20-22(15-18)35-24(33)16-23(20)37-11-13-38(14-12-37)26(41)36-21-3-1-2-10-39(25(21)40)27(42)34-19-7-4-17(5-8-19)28(30,31)32/h4-9,15-16,21H,1-3,10-14H2,(H2,33,35)(H,34,42)(H,36,41)/t21-/m0/s1
InChIKeyRPGIUYJRPYIIKM-NRFANRHFSA-N
XLogP4.93
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.03
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide (CID 10326299) is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide is Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The InChIKey is RPGIUYJRPYIIKM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29ClF3N7O3/c29-18-6-9-20-22(15-18)35-24(33)16-23(20)37-11-13-38(14-12-37)26(41)36-21-3-1-2-10-39(25(21)40)27(42)34-19-7-4-17(5-8-19)28(30,31)32/h4-9,15-16,21H,1-3,10-14H2,(H2,33,35)(H,34,42)(H,36,41)/t21-/m0/s1.
What are the key properties of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide?
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide has a molecular weight of 604.03 g/mol, XLogP of 4.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 10326299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).