(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

C29H27FN4O — CID 135131564

IUPAC(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
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccnc5c4CCC5)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H27FN4O/c1-16-22-11-10-21-25(20-6-3-4-8-23(20)30)33-28(19-12-13-31-24-9-5-7-18(19)24)34-27(21)29(22,2)14-17-15-32-35-26(16)17/h3-4,6,8,12-13,15-16,22H,5,7,9-11,14H2,1-2H3/t16-,22-,29-/m1/s1
InChIKeyRBTQLNJQLIDZTR-VSUWZMIJSA-N
MW466.56 g/mol
LogP6.00
Rot. Bonds2

About (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

(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 (PubChem CID 135131564) has the molecular formula C29H27FN4O and a molecular weight of 466.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135131564
Molecular FormulaC29H27FN4O
Molecular Weight466.56 g/mol
Exact Mass466.22
IUPAC Name(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
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccnc5c4CCC5)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H27FN4O/c1-16-22-11-10-21-25(20-6-3-4-8-23(20)30)33-28(19-12-13-31-24-9-5-7-18(19)24)34-27(21)29(22,2)14-17-15-32-35-26(16)17/h3-4,6,8,12-13,15-16,22H,5,7,9-11,14H2,1-2H3/t16-,22-,29-/m1/s1
InChIKeyRBTQLNJQLIDZTR-VSUWZMIJSA-N
XLogP6.00
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccnc5c4CCC5)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (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?
The InChIKey is RBTQLNJQLIDZTR-VSUWZMIJSA-N. The full InChI is InChI=1S/C29H27FN4O/c1-16-22-11-10-21-25(20-6-3-4-8-23(20)30)33-28(19-12-13-31-24-9-5-7-18(19)24)34-27(21)29(22,2)14-17-15-32-35-26(16)17/h3-4,6,8,12-13,15-16,22H,5,7,9-11,14H2,1-2H3/t16-,22-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.56 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135131564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).