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

C29H29F3N6O3 — CID 155369529

IUPAC4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCn1cc(-c2cc(Cn3ccnc3)cc3c2OCCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C29H29F3N6O3/c1-3-37-16-23(27(35-37)29(30,31)32)21-12-18(15-36-9-8-33-17-36)13-22-26(21)41-11-10-38(28(22)39)25(19-4-5-19)24-14-20(40-2)6-7-34-24/h6-9,12-14,16-17,19,25H,3-5,10-11,15H2,1-2H3/t25-/m0/s1
InChIKeyCWWDKVDXNLGSHY-VWLOTQADSA-N
MW566.58 g/mol
LogP5.22
Rot. Bonds8

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

4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155369529) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID155369529
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCn1cc(-c2cc(Cn3ccnc3)cc3c2OCCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C29H29F3N6O3/c1-3-37-16-23(27(35-37)29(30,31)32)21-12-18(15-36-9-8-33-17-36)13-22-26(21)41-11-10-38(28(22)39)25(19-4-5-19)24-14-20(40-2)6-7-34-24/h6-9,12-14,16-17,19,25H,3-5,10-11,15H2,1-2H3/t25-/m0/s1
InChIKeyCWWDKVDXNLGSHY-VWLOTQADSA-N
XLogP5.22
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155369529) is 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is CCn1cc(-c2cc(Cn3ccnc3)cc3c2OCCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1.
What is the InChIKey of 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is CWWDKVDXNLGSHY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-3-37-16-23(27(35-37)29(30,31)32)21-12-18(15-36-9-8-33-17-36)13-22-26(21)41-11-10-38(28(22)39)25(19-4-5-19)24-14-20(40-2)6-7-34-24/h6-9,12-14,16-17,19,25H,3-5,10-11,15H2,1-2H3/t25-/m0/s1.
What are the key properties of 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 566.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155369529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).