8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one

C25H22FN7O2 — CID 85471009

IUPAC8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one
SMILESCc1[nH]nc2c1c(=O)n(-c1ccccc1F)c1nc(NC[C@H]3CN(C)c4ccccc4O3)ncc21
InChIInChI=1S/C25H22FN7O2/c1-14-21-22(31-30-14)16-12-28-25(27-11-15-13-32(2)19-9-5-6-10-20(19)35-15)29-23(16)33(24(21)34)18-8-4-3-7-17(18)26/h3-10,12,15H,11,13H2,1-2H3,(H,30,31)(H,27,28,29)/t15-/m0/s1
InChIKeyAEJQXHCWVSSRGB-HNNXBMFYSA-N
MW471.50 g/mol
LogP3.41
Rot. Bonds4

About 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one

8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one (PubChem CID 85471009) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one
PubChem CID85471009
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one
SMILESCc1[nH]nc2c1c(=O)n(-c1ccccc1F)c1nc(NC[C@H]3CN(C)c4ccccc4O3)ncc21
InChIInChI=1S/C25H22FN7O2/c1-14-21-22(31-30-14)16-12-28-25(27-11-15-13-32(2)19-9-5-6-10-20(19)35-15)29-23(16)33(24(21)34)18-8-4-3-7-17(18)26/h3-10,12,15H,11,13H2,1-2H3,(H,30,31)(H,27,28,29)/t15-/m0/s1
InChIKeyAEJQXHCWVSSRGB-HNNXBMFYSA-N
XLogP3.41
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one with MolForge

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Related Compounds

N,N,1,3-tetramethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9893282
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 10647512
N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10697270
4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10624682
2-[2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 166629932
N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 126492036
3-methyl-2-[4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxy]piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129278521
US10030016, Example 261
CID 68160499
N-[3-fluoro-4-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 71261869
US10246466, Example 40
CID 118265543
2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012419
US11208696, Example 16
CID 122632870

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
The IUPAC name of 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one (CID 85471009) is 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one.
What is the SMILES notation for 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
The canonical SMILES for 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one is Cc1[nH]nc2c1c(=O)n(-c1ccccc1F)c1nc(NC[C@H]3CN(C)c4ccccc4O3)ncc21.
What is the InChIKey of 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
The InChIKey is AEJQXHCWVSSRGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-14-21-22(31-30-14)16-12-28-25(27-11-15-13-32(2)19-9-5-6-10-20(19)35-15)29-23(16)33(24(21)34)18-8-4-3-7-17(18)26/h3-10,12,15H,11,13H2,1-2H3,(H,30,31)(H,27,28,29)/t15-/m0/s1.
What are the key properties of 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one has a molecular weight of 471.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one is sourced from PubChem (CID 85471009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).