(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C30H30FN5O2 — CID 135132032

IUPAC(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(O)=C(C#N)C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C30H30FN5O2/c1-18-23-8-7-22-26(21-5-3-4-6-24(21)31)34-29(35-28(22)30(23,2)16-20(17-32)27(18)37)19-9-10-33-25(15-19)36-11-13-38-14-12-36/h3-6,9-10,15,18,23,37H,7-8,11-14,16H2,1-2H3/t18-,23-,30-/m1/s1
InChIKeyUOTUUIGFUHTUMU-JGCPLDISSA-N
MW511.60 g/mol
LogP5.38
Rot. Bonds3

About (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135132032) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID135132032
Molecular FormulaC30H30FN5O2
Molecular Weight511.60 g/mol
Exact Mass511.24
IUPAC Name(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(O)=C(C#N)C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C30H30FN5O2/c1-18-23-8-7-22-26(21-5-3-4-6-24(21)31)34-29(35-28(22)30(23,2)16-20(17-32)27(18)37)19-9-10-33-25(15-19)36-11-13-38-14-12-36/h3-6,9-10,15,18,23,37H,7-8,11-14,16H2,1-2H3/t18-,23-,30-/m1/s1
InChIKeyUOTUUIGFUHTUMU-JGCPLDISSA-N
XLogP5.38
TPSA95.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135132032) is (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is C[C@H]1C(O)=C(C#N)C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is UOTUUIGFUHTUMU-JGCPLDISSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-18-23-8-7-22-26(21-5-3-4-6-24(21)31)34-29(35-28(22)30(23,2)16-20(17-32)27(18)37)19-9-10-33-25(15-19)36-11-13-38-14-12-36/h3-6,9-10,15,18,23,37H,7-8,11-14,16H2,1-2H3/t18-,23-,30-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 511.60 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135132032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).