1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide

C20H18FN5O3 — CID 130299232

IUPAC1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)COc2cccnc21
InChIInChI=1S/C20H18FN5O3/c1-25-18-16(8-5-9-22-18)29-12-15(20(25)28)23-19(27)17-14(21)11-26(24-17)10-13-6-3-2-4-7-13/h2-9,11,15H,10,12H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyIIFRBGRMDZXTBG-HNNXBMFYSA-N
MW395.39 g/mol
LogP1.62
Rot. Bonds4

About 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide

1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 130299232) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID130299232
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)COc2cccnc21
InChIInChI=1S/C20H18FN5O3/c1-25-18-16(8-5-9-22-18)29-12-15(20(25)28)23-19(27)17-14(21)11-26(24-17)10-13-6-3-2-4-7-13/h2-9,11,15H,10,12H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyIIFRBGRMDZXTBG-HNNXBMFYSA-N
XLogP1.62
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-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

Eclitasertib
CID 130298939
19-Amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
CID 71731827
Pyrazole scaffold, 16
CID 25218470
(17R)-20-amino-14-fluoro-4,6,9,17-tetramethyl-18-oxa-5,6,9,21-tetrazatetracyclo[17.3.1.03,7.011,16]tricosa-1(23),3(7),4,11(16),12,14,19,21-octaen-10-one
CID 155563111
5-(5-Methyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973635
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 124179007
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130299310
5-benzyl-N-[(3R)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130314182
5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-N-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 71580120
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90443658
N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide
CID 91668781
1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130298917

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide (CID 130299232) is 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)COc2cccnc21.
What is the InChIKey of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is IIFRBGRMDZXTBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-25-18-16(8-5-9-22-18)29-12-15(20(25)28)23-19(27)17-14(21)11-26(24-17)10-13-6-3-2-4-7-13/h2-9,11,15H,10,12H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).