11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C23H18FN7O2 — CID 85471007

IUPAC11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCC3CNc4ccccc4O3)nc2n1-c1ccccc1F
InChIInChI=1S/C23H18FN7O2/c24-16-5-1-3-7-18(16)31-21-14(20-15(22(31)32)12-28-30-20)11-27-23(29-21)26-10-13-9-25-17-6-2-4-8-19(17)33-13/h1-8,11-13,25H,9-10H2,(H,28,30)(H,26,27,29)
InChIKeyJXYQYSGLKMQYNO-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.08
Rot. Bonds4

About 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 85471007) has the molecular formula C23H18FN7O2 and a molecular weight of 443.44 g/mol. Its IUPAC name is 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-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 Name11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID85471007
Molecular FormulaC23H18FN7O2
Molecular Weight443.44 g/mol
Exact Mass443.15
IUPAC Name11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCC3CNc4ccccc4O3)nc2n1-c1ccccc1F
InChIInChI=1S/C23H18FN7O2/c24-16-5-1-3-7-18(16)31-21-14(20-15(22(31)32)12-28-30-20)11-27-23(29-21)26-10-13-9-25-17-6-2-4-8-19(17)33-13/h1-8,11-13,25H,9-10H2,(H,28,30)(H,26,27,29)
InChIKeyJXYQYSGLKMQYNO-UHFFFAOYSA-N
XLogP3.08
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-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
CID 10624682
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
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Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-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 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 85471007) is 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-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 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-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 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is O=c1c2cn[nH]c2c2cnc(NCC3CNc4ccccc4O3)nc2n1-c1ccccc1F.
What is the InChIKey of 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-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 JXYQYSGLKMQYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O2/c24-16-5-1-3-7-18(16)31-21-14(20-15(22(31)32)12-28-30-20)11-27-23(29-21)26-10-13-9-25-17-6-2-4-8-19(17)33-13/h1-8,11-13,25H,9-10H2,(H,28,30)(H,26,27,29).
What are the key properties of 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-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 443.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethylamino)-8-(2-fluorophenyl)-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 85471007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).