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

C30H30F3N5O4 — CID 155382193

IUPAC9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCn1cc(-c2cc(Cn3ccnc3C)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C30H30F3N5O4/c1-4-37-17-24(28(35-37)30(31,32)33)21-13-19(16-36-9-8-34-18(36)2)14-23-27(21)42-12-10-38(29(23)39)25-7-11-41-26-6-5-20(40-3)15-22(25)26/h5-6,8-9,13-15,17,25H,4,7,10-12,16H2,1-3H3/t25-/m0/s1
InChIKeyFDCJPULEHRJDGT-VWLOTQADSA-N
MW581.60 g/mol
LogP5.51
Rot. Bonds6

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

9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155382193) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID155382193
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCn1cc(-c2cc(Cn3ccnc3C)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C30H30F3N5O4/c1-4-37-17-24(28(35-37)30(31,32)33)21-13-19(16-36-9-8-34-18(36)2)14-23-27(21)42-12-10-38(29(23)39)25-7-11-41-26-6-5-20(40-3)15-22(25)26/h5-6,8-9,13-15,17,25H,4,7,10-12,16H2,1-3H3/t25-/m0/s1
InChIKeyFDCJPULEHRJDGT-VWLOTQADSA-N
XLogP5.51
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155382193) is 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCn1cc(-c2cc(Cn3ccnc3C)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]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FDCJPULEHRJDGT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-4-37-17-24(28(35-37)30(31,32)33)21-13-19(16-36-9-8-34-18(36)2)14-23-27(21)42-12-10-38(29(23)39)25-7-11-41-26-6-5-20(40-3)15-22(25)26/h5-6,8-9,13-15,17,25H,4,7,10-12,16H2,1-3H3/t25-/m0/s1.
What are the key properties of 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 581.60 g/mol, XLogP of 5.51, 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]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155382193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).