(6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C28H24FN5O — CID 118291672

IUPAC(6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2cccc3cn[nH]c23)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C28H24FN5O/c1-15-23-11-10-22-25(21-5-3-4-17-13-30-34-24(17)21)32-16(2)33-27(22)28(23,12-18-14-31-35-26(15)18)19-6-8-20(29)9-7-19/h3-9,13-15,23H,10-12H2,1-2H3,(H,30,34)/t15-,23-,28+/m0/s1
InChIKeyKVLVENWXRFJCOH-JOVVQLDHSA-N
MW465.53 g/mol
LogP5.66
Rot. Bonds2

About (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 118291672) has the molecular formula C28H24FN5O and a molecular weight of 465.53 g/mol. Its IUPAC name is (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID118291672
Molecular FormulaC28H24FN5O
Molecular Weight465.53 g/mol
Exact Mass465.20
IUPAC Name(6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2cccc3cn[nH]c23)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C28H24FN5O/c1-15-23-11-10-22-25(21-5-3-4-17-13-30-34-24(17)21)32-16(2)33-27(22)28(23,12-18-14-31-35-26(15)18)19-6-8-20(29)9-7-19/h3-9,13-15,23H,10-12H2,1-2H3,(H,30,34)/t15-,23-,28+/m0/s1
InChIKeyKVLVENWXRFJCOH-JOVVQLDHSA-N
XLogP5.66
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Related Compounds

(6aS,7S,11aS)-4-(3H-benzimidazol-5-yl)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291034
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-2-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291204
(6aS,7S,11aS)-11a-(3-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291228
(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291551
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-5,6,6a,7,11,11a-hexahydro[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291710
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291884
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131081
(6aR,7R,11aR)-4-(2-fluorophenyl)-2-isoquinolin-5-yl-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131196
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131326
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131372
(6aR,7R,11aR)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131564
(6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131566

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 118291672) is (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is Cc1nc(-c2cccc3cn[nH]c23)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is KVLVENWXRFJCOH-JOVVQLDHSA-N. The full InChI is InChI=1S/C28H24FN5O/c1-15-23-11-10-22-25(21-5-3-4-17-13-30-34-24(17)21)32-16(2)33-27(22)28(23,12-18-14-31-35-26(15)18)19-6-8-20(29)9-7-19/h3-9,13-15,23H,10-12H2,1-2H3,(H,30,34)/t15-,23-,28+/m0/s1.
What are the key properties of (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 465.53 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118291672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).