(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

C30H25FN4O — CID 135131196

IUPAC(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
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4cccc5cnccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C30H25FN4O/c1-17-24-11-10-23-26(22-7-3-4-9-25(22)31)34-29(21-8-5-6-18-15-32-13-12-20(18)21)35-28(23)30(24,2)14-19-16-33-36-27(17)19/h3-9,12-13,15-17,24H,10-11,14H2,1-2H3/t17-,24-,30-/m1/s1
InChIKeyAOBVMPFUJGXLLK-CVKCXFIYSA-N
MW476.56 g/mol
LogP6.67
Rot. Bonds2

About (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

(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 (PubChem CID 135131196) has the molecular formula C30H25FN4O and a molecular weight of 476.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135131196
Molecular FormulaC30H25FN4O
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name(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
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4cccc5cnccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C30H25FN4O/c1-17-24-11-10-23-26(22-7-3-4-9-25(22)31)34-29(21-8-5-6-18-15-32-13-12-20(18)21)35-28(23)30(24,2)14-19-16-33-36-27(17)19/h3-9,12-13,15-17,24H,10-11,14H2,1-2H3/t17-,24-,30-/m1/s1
InChIKeyAOBVMPFUJGXLLK-CVKCXFIYSA-N
XLogP6.67
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4cccc5cnccc45)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (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?
The InChIKey is AOBVMPFUJGXLLK-CVKCXFIYSA-N. The full InChI is InChI=1S/C30H25FN4O/c1-17-24-11-10-23-26(22-7-3-4-9-25(22)31)34-29(21-8-5-6-18-15-32-13-12-20(18)21)35-28(23)30(24,2)14-19-16-33-36-27(17)19/h3-9,12-13,15-17,24H,10-11,14H2,1-2H3/t17-,24-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.56 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135131196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).