9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide

C32H31ClN4O3S — CID 167045667

IUPAC9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide
SMILESO=C(NC1CC1)C1CC2=C(S1)C1=CC=CCC=C1N(C(=O)c1cccc(N3CCOc4ccc(Cl)cc4C3)n1)CC2
InChIInChI=1S/C32H31ClN4O3S/c33-22-9-12-27-21(17-22)19-36(15-16-40-27)29-8-4-6-25(35-29)32(39)37-14-13-20-18-28(31(38)34-23-10-11-23)41-30(20)24-5-2-1-3-7-26(24)37/h1-2,4-9,12,17,23,28H,3,10-11,13-16,18-19H2,(H,34,38)
InChIKeyPNCBCPMCYPKKST-UHFFFAOYSA-N
MW587.15 g/mol
LogP5.79
Rot. Bonds4

About 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide

9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide (PubChem CID 167045667) has the molecular formula C32H31ClN4O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide.

Molecular Properties

Compound Name9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide
PubChem CID167045667
Molecular FormulaC32H31ClN4O3S
Molecular Weight587.15 g/mol
Exact Mass586.18
IUPAC Name9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide
SMILESO=C(NC1CC1)C1CC2=C(S1)C1=CC=CCC=C1N(C(=O)c1cccc(N3CCOc4ccc(Cl)cc4C3)n1)CC2
InChIInChI=1S/C32H31ClN4O3S/c33-22-9-12-27-21(17-22)19-36(15-16-40-27)29-8-4-6-25(35-29)32(39)37-14-13-20-18-28(31(38)34-23-10-11-23)41-30(20)24-5-2-1-3-7-26(24)37/h1-2,4-9,12,17,23,28H,3,10-11,13-16,18-19H2,(H,34,38)
InChIKeyPNCBCPMCYPKKST-UHFFFAOYSA-N
XLogP5.79
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.15
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide?
The IUPAC name of 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide (CID 167045667) is 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide.
What is the SMILES notation for 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide?
The canonical SMILES for 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide is O=C(NC1CC1)C1CC2=C(S1)C1=CC=CCC=C1N(C(=O)c1cccc(N3CCOc4ccc(Cl)cc4C3)n1)CC2.
What is the InChIKey of 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide?
The InChIKey is PNCBCPMCYPKKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O3S/c33-22-9-12-27-21(17-22)19-36(15-16-40-27)29-8-4-6-25(35-29)32(39)37-14-13-20-18-28(31(38)34-23-10-11-23)41-30(20)24-5-2-1-3-7-26(24)37/h1-2,4-9,12,17,23,28H,3,10-11,13-16,18-19H2,(H,34,38).
What are the key properties of 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide?
9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide has a molecular weight of 587.15 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(15),2(6),10,13-tetraene-4-carboxamide is sourced from PubChem (CID 167045667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).