7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide

C25H21F2N5O3 — CID 145225691

IUPAC7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCCc1cc2cnc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)nc2n1-c1c(F)cccc1F
InChIInChI=1S/C25H21F2N5O3/c1-3-15-11-14-12-28-22(30-23(14)32(15)21-16(26)7-6-8-17(21)27)24(33)29-18-13-35-20-10-5-4-9-19(20)31(2)25(18)34/h4-12,18H,3,13H2,1-2H3,(H,29,33)/t18-/m0/s1
InChIKeyAHKUEQIZTOJODG-SFHVURJKSA-N
MW477.47 g/mol
LogP3.41
Rot. Bonds4

About 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide

7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 145225691) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID145225691
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCCc1cc2cnc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)nc2n1-c1c(F)cccc1F
InChIInChI=1S/C25H21F2N5O3/c1-3-15-11-14-12-28-22(30-23(14)32(15)21-16(26)7-6-8-17(21)27)24(33)29-18-13-35-20-10-5-4-9-19(20)31(2)25(18)34/h4-12,18H,3,13H2,1-2H3,(H,29,33)/t18-/m0/s1
InChIKeyAHKUEQIZTOJODG-SFHVURJKSA-N
XLogP3.41
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-fluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751254
4-(3-fluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751238
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
5-fluoro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
CID 156842886
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-6-(trifluoromethyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 140764830
5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557299
3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
CID 146226045
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide
CID 118557165
1-[(2-fluorophenyl)methyl]-N-(5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 175079207
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide
CID 118557336
(5S)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 156678091

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 145225691) is 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide is CCc1cc2cnc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)nc2n1-c1c(F)cccc1F.
What is the InChIKey of 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is AHKUEQIZTOJODG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-3-15-11-14-12-28-22(30-23(14)32(15)21-16(26)7-6-8-17(21)27)24(33)29-18-13-35-20-10-5-4-9-19(20)31(2)25(18)34/h4-12,18H,3,13H2,1-2H3,(H,29,33)/t18-/m0/s1.
What are the key properties of 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide?
7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 145225691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).