4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide

C31H30FN7O3 — CID 150815931

IUPAC4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(=O)NC3CC3)c(Nc3ccccc3)c2cc1-c1ccc(C(=O)NCCCCN=[N+]=[N-])c(F)c1
InChIInChI=1S/C31H30FN7O3/c1-42-28-17-27-24(29(37-20-7-3-2-4-8-20)25(18-35-27)31(41)38-21-10-11-21)16-23(28)19-9-12-22(26(32)15-19)30(40)34-13-5-6-14-36-39-33/h2-4,7-9,12,15-18,21H,5-6,10-11,13-14H2,1H3,(H,34,40)(H,35,37)(H,38,41)
InChIKeyKIWQYPBKAJCATK-UHFFFAOYSA-N
MW567.63 g/mol
LogP6.51
Rot. Bonds12

About 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide

4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide (PubChem CID 150815931) has the molecular formula C31H30FN7O3 and a molecular weight of 567.63 g/mol. Its IUPAC name is 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide
PubChem CID150815931
Molecular FormulaC31H30FN7O3
Molecular Weight567.63 g/mol
Exact Mass567.24
IUPAC Name4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(=O)NC3CC3)c(Nc3ccccc3)c2cc1-c1ccc(C(=O)NCCCCN=[N+]=[N-])c(F)c1
InChIInChI=1S/C31H30FN7O3/c1-42-28-17-27-24(29(37-20-7-3-2-4-8-20)25(18-35-27)31(41)38-21-10-11-21)16-23(28)19-9-12-22(26(32)15-19)30(40)34-13-5-6-14-36-39-33/h2-4,7-9,12,15-18,21H,5-6,10-11,13-14H2,1H3,(H,34,40)(H,35,37)(H,38,41)
InChIKeyKIWQYPBKAJCATK-UHFFFAOYSA-N
XLogP6.51
TPSA141.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.63
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide?
The IUPAC name of 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide (CID 150815931) is 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide?
The canonical SMILES for 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide is COc1cc2ncc(C(=O)NC3CC3)c(Nc3ccccc3)c2cc1-c1ccc(C(=O)NCCCCN=[N+]=[N-])c(F)c1.
What is the InChIKey of 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide?
The InChIKey is KIWQYPBKAJCATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3/c1-42-28-17-27-24(29(37-20-7-3-2-4-8-20)25(18-35-27)31(41)38-21-10-11-21)16-23(28)19-9-12-22(26(32)15-19)30(40)34-13-5-6-14-36-39-33/h2-4,7-9,12,15-18,21H,5-6,10-11,13-14H2,1H3,(H,34,40)(H,35,37)(H,38,41).
What are the key properties of 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide?
4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide has a molecular weight of 567.63 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-[4-(4-azidobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 150815931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).