9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

C29H28F3N5O4 — CID 155369448

About 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155369448) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 155369448
• Molecular Formula: C29H28F3N5O4
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.21
• IUPAC Name: 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CCn1cc(-c2cc(Cn3ccnc3)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1
• InChI: InChI=1S/C29H28F3N5O4/c1-3-36-16-23(27(34-36)29(30,31)32)20-12-18(15-35-8-7-33-17-35)13-22-26(20)41-11-9-37(28(22)38)24-6-10-40-25-5-4-19(39-2)14-21(24)25/h4-5,7-8,12-14,16-17,24H,3,6,9-11,15H2,1-2H3/t24-/m0/s1
• InChIKey: GOVJZVCNGLOGNS-DEOSSOPVSA-N
• XLogP: 5.20
• TPSA: 83.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155369448) is 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCn1cc(-c2cc(Cn3ccnc3)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1.

What is the InChIKey of 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is GOVJZVCNGLOGNS-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c1-3-36-16-23(27(34-36)29(30,31)32)20-12-18(15-35-8-7-33-17-35)13-22-26(20)41-11-9-37(28(22)38)24-6-10-40-25-5-4-19(39-2)14-21(24)25/h4-5,7-8,12-14,16-17,24H,3,6,9-11,15H2,1-2H3/t24-/m0/s1.

What are the key properties of 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 567.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155369448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).