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

C30H31F3N6O3 — CID 155382361

IUPAC4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCn1cc(-c2cc(Cn3ccnc3C)cc3c2OCCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C30H31F3N6O3/c1-4-38-17-24(28(36-38)30(31,32)33)22-13-19(16-37-10-9-34-18(37)2)14-23-27(22)42-12-11-39(29(23)40)26(20-5-6-20)25-15-21(41-3)7-8-35-25/h7-10,13-15,17,20,26H,4-6,11-12,16H2,1-3H3/t26-/m0/s1
InChIKeyCSNRNEOJPKJHOK-SANMLTNESA-N
MW580.61 g/mol
LogP5.53
Rot. Bonds8

About 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-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-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155382361) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-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-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID155382361
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCn1cc(-c2cc(Cn3ccnc3C)cc3c2OCCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C30H31F3N6O3/c1-4-38-17-24(28(36-38)30(31,32)33)22-13-19(16-37-10-9-34-18(37)2)14-23-27(22)42-12-11-39(29(23)40)26(20-5-6-20)25-15-21(41-3)7-8-35-25/h7-10,13-15,17,20,26H,4-6,11-12,16H2,1-3H3/t26-/m0/s1
InChIKeyCSNRNEOJPKJHOK-SANMLTNESA-N
XLogP5.53
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.53
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-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382242
4-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382270
7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 166572509
6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
CID 155369399
5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 174238406
(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one
CID 168890909
(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one
CID 168890845
2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314308
methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate
CID 164835499
butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate
CID 168891005
2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382297
2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314275

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-[(2-methylimidazol-1-yl)methyl]-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-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155382361) is 4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-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-[(2-methylimidazol-1-yl)methyl]-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-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCn1cc(-c2cc(Cn3ccnc3C)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-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is CSNRNEOJPKJHOK-SANMLTNESA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-4-38-17-24(28(36-38)30(31,32)33)22-13-19(16-37-10-9-34-18(37)2)14-23-27(22)42-12-11-39(29(23)40)26(20-5-6-20)25-15-21(41-3)7-8-35-25/h7-10,13-15,17,20,26H,4-6,11-12,16H2,1-3H3/t26-/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-[(2-methylimidazol-1-yl)methyl]-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-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 580.61 g/mol, XLogP of 5.53, 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-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155382361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).