1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C30H27FN8O4 — CID 155926664

IUPAC1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)COc2ccc(CCC(=O)Nc3ccc4[nH]ncc4c3)cc21
InChIInChI=1S/C30H27FN8O4/c1-38-25-12-18(7-11-27(40)34-21-8-9-23-20(13-21)14-33-36-23)6-10-26(25)43-16-24(30(38)42)35-29(41)28-32-17-39(37-28)15-19-4-2-3-5-22(19)31/h2-6,8-10,12-14,17,24H,7,11,15-16H2,1H3,(H,33,36)(H,34,40)(H,35,41)/t24-/m0/s1
InChIKeyWLGKTSXHAAKWRT-DEOSSOPVSA-N
MW582.60 g/mol
LogP3.07
Rot. Bonds8

About 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 155926664) has the molecular formula C30H27FN8O4 and a molecular weight of 582.60 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID155926664
Molecular FormulaC30H27FN8O4
Molecular Weight582.60 g/mol
Exact Mass582.21
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)COc2ccc(CCC(=O)Nc3ccc4[nH]ncc4c3)cc21
InChIInChI=1S/C30H27FN8O4/c1-38-25-12-18(7-11-27(40)34-21-8-9-23-20(13-21)14-33-36-23)6-10-26(25)43-16-24(30(38)42)35-29(41)28-32-17-39(37-28)15-19-4-2-3-5-22(19)31/h2-6,8-10,12-14,17,24H,7,11,15-16H2,1H3,(H,33,36)(H,34,40)(H,35,41)/t24-/m0/s1
InChIKeyWLGKTSXHAAKWRT-DEOSSOPVSA-N
XLogP3.07
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.60
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 155926664) is 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)COc2ccc(CCC(=O)Nc3ccc4[nH]ncc4c3)cc21.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WLGKTSXHAAKWRT-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27FN8O4/c1-38-25-12-18(7-11-27(40)34-21-8-9-23-20(13-21)14-33-36-23)6-10-26(25)43-16-24(30(38)42)35-29(41)28-32-17-39(37-28)15-19-4-2-3-5-22(19)31/h2-6,8-10,12-14,17,24H,7,11,15-16H2,1H3,(H,33,36)(H,34,40)(H,35,41)/t24-/m0/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 582.60 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[(3S)-7-[3-(1H-indazol-5-ylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155926664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).