3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide

C27H29ClFN7O3 — CID 21101515

IUPAC3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)NC3CCCCN(C(=O)Nc4ccc(F)cc4)C3=O)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C27H29ClFN7O3/c28-17-4-9-20-22(15-17)32-24(30)16-23(20)34-11-13-35(14-12-34)26(38)33-21-3-1-2-10-36(25(21)37)27(39)31-19-7-5-18(29)6-8-19/h4-9,15-16,21H,1-3,10-14H2,(H2,30,32)(H,31,39)(H,33,38)
InChIKeyXODUINAGTOWKSF-UHFFFAOYSA-N
MW554.03 g/mol
LogP4.05
Rot. Bonds3

About 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide

3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide (PubChem CID 21101515) has the molecular formula C27H29ClFN7O3 and a molecular weight of 554.03 g/mol. Its IUPAC name is 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide.

Molecular Properties

Compound Name3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide
PubChem CID21101515
Molecular FormulaC27H29ClFN7O3
Molecular Weight554.03 g/mol
Exact Mass553.20
IUPAC Name3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)NC3CCCCN(C(=O)Nc4ccc(F)cc4)C3=O)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C27H29ClFN7O3/c28-17-4-9-20-22(15-17)32-24(30)16-23(20)34-11-13-35(14-12-34)26(38)33-21-3-1-2-10-36(25(21)37)27(39)31-19-7-5-18(29)6-8-19/h4-9,15-16,21H,1-3,10-14H2,(H2,30,32)(H,31,39)(H,33,38)
InChIKeyXODUINAGTOWKSF-UHFFFAOYSA-N
XLogP4.05
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.03
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide?
The IUPAC name of 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide (CID 21101515) is 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide.
What is the SMILES notation for 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide?
The canonical SMILES for 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide is Nc1cc(N2CCN(C(=O)NC3CCCCN(C(=O)Nc4ccc(F)cc4)C3=O)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide?
The InChIKey is XODUINAGTOWKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7O3/c28-17-4-9-20-22(15-17)32-24(30)16-23(20)34-11-13-35(14-12-34)26(38)33-21-3-1-2-10-36(25(21)37)27(39)31-19-7-5-18(29)6-8-19/h4-9,15-16,21H,1-3,10-14H2,(H2,30,32)(H,31,39)(H,33,38).
What are the key properties of 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide?
3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide has a molecular weight of 554.03 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-(4-fluorophenyl)-2-oxoazepane-1-carboxamide is sourced from PubChem (CID 21101515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).