(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

C28H24FN5O — CID 118291034

IUPAC(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
SMILESCc1nc(-c2ccc3nc[nH]c3c2)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C28H24FN5O/c1-15-22-9-8-21-25(17-3-10-23-24(11-17)31-14-30-23)33-16(2)34-27(21)28(22,12-18-13-32-35-26(15)18)19-4-6-20(29)7-5-19/h3-7,10-11,13-15,22H,8-9,12H2,1-2H3,(H,30,31)/t15-,22-,28+/m0/s1
InChIKeyHUKHDEUGZDUPSC-DABBQTFLSA-N
MW465.53 g/mol
LogP5.66
Rot. Bonds2

About (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

(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 (PubChem CID 118291034) has the molecular formula C28H24FN5O and a molecular weight of 465.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118291034
Molecular FormulaC28H24FN5O
Molecular Weight465.53 g/mol
Exact Mass465.20
IUPAC Name(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
SMILESCc1nc(-c2ccc3nc[nH]c3c2)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C28H24FN5O/c1-15-22-9-8-21-25(17-3-10-23-24(11-17)31-14-30-23)33-16(2)34-27(21)28(22,12-18-13-32-35-26(15)18)19-4-6-20(29)7-5-19/h3-7,10-11,13-15,22H,8-9,12H2,1-2H3,(H,30,31)/t15-,22-,28+/m0/s1
InChIKeyHUKHDEUGZDUPSC-DABBQTFLSA-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)-4-(3H-benzimidazol-5-yl)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Related Compounds

4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
CID 86301666
4-[2-cyclopropyl-7-(2-phenyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 86282285
3,5-dimethyl-4-(4-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-1H-benzo[d]imidazol-6-yl)isoxazole
CID 86282422
(6aS,7S,11aS)-7-methyl-N,11a-diphenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 118291856
4-[2-cyclopropyl-7-[fluoro(dipyridin-2-yl)methyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 117689383
4-[2-cyclopropyl-7-[fluoro(dipyridin-3-yl)methyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 117689400
4-(2-cyclopropyl-7-fluoro-4-(fluorodi(pyridin-2-yl)methyl)-1H-benzo[d]imidazol-6-yl)-3,5-dimethylisoxazole
CID 117689536
3,5-dimethyl-4-[7-quinolin-5-yl-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole
CID 117689562
4-[7-[(5-ethyl-2-pyridinyl)-(3-fluoro-1,2-dihydropyridin-6-yl)-nitrosomethyl]-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 117714065
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2ccc3nc[nH]c3c2)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (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?
The InChIKey is HUKHDEUGZDUPSC-DABBQTFLSA-N. The full InChI is InChI=1S/C28H24FN5O/c1-15-22-9-8-21-25(17-3-10-23-24(11-17)31-14-30-23)33-16(2)34-27(21)28(22,12-18-13-32-35-26(15)18)19-4-6-20(29)7-5-19/h3-7,10-11,13-15,22H,8-9,12H2,1-2H3,(H,30,31)/t15-,22-,28+/m0/s1.
What are the key properties of (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?
(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 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)-4-(3H-benzimidazol-5-yl)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118291034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).