8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one

C24H20FN7O2 — CID 85471005

IUPAC8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one
SMILESCN1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4F)c3n2)Oc2ccccc21
InChIInChI=1S/C24H20FN7O2/c1-31-13-14(34-20-9-5-4-8-19(20)31)10-26-24-27-11-15-21-16(12-28-30-21)23(33)32(22(15)29-24)18-7-3-2-6-17(18)25/h2-9,11-12,14H,10,13H2,1H3,(H,28,30)(H,26,27,29)
InChIKeyQXSBPEQONMEABI-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.11
Rot. Bonds4

About 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one

8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one (PubChem CID 85471005) has the molecular formula C24H20FN7O2 and a molecular weight of 457.47 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one
PubChem CID85471005
Molecular FormulaC24H20FN7O2
Molecular Weight457.47 g/mol
Exact Mass457.17
IUPAC Name8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one
SMILESCN1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4F)c3n2)Oc2ccccc21
InChIInChI=1S/C24H20FN7O2/c1-31-13-14(34-20-9-5-4-8-19(20)31)10-26-24-27-11-15-21-16(12-28-30-21)23(33)32(22(15)29-24)18-7-3-2-6-17(18)25/h2-9,11-12,14H,10,13H2,1H3,(H,28,30)(H,26,27,29)
InChIKeyQXSBPEQONMEABI-UHFFFAOYSA-N
XLogP3.11
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one with MolForge

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Related Compounds

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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
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N-(3-fluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 126492036
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
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CID 59174669
N4-[2-(2-cyclopropyl)-3-oxo-4H-benz[1,4]oxazin-6-yl]-5-fluoro-N2-(indazol-6-yl)-2,4-pyrimidinediamine
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4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one (CID 85471005) is 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one is CN1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4F)c3n2)Oc2ccccc21.
What is the InChIKey of 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one?
The InChIKey is QXSBPEQONMEABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O2/c1-31-13-14(34-20-9-5-4-8-19(20)31)10-26-24-27-11-15-21-16(12-28-30-21)23(33)32(22(15)29-24)18-7-3-2-6-17(18)25/h2-9,11-12,14H,10,13H2,1H3,(H,28,30)(H,26,27,29).
What are the key properties of 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one?
8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one has a molecular weight of 457.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluorophenyl)-11-[(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(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 85471005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).