(6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C28H25F2N5O — CID 153379874

IUPAC(6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cc(CF)ncn4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C28H25F2N5O/c1-3-6-18-21-10-9-20-24(19-7-4-5-8-22(19)30)34-27(23-11-17(13-29)32-15-33-23)35-26(20)28(21,2)12-16(14-31)25(18)36/h4-5,7-8,11-12,15,18,21H,3,6,9-10,13H2,1-2H3/t18-,21-,28-/m1/s1
InChIKeyKTCGOPWMXNYPKP-PNLFWNEXSA-N
MW485.54 g/mol
LogP5.48
Rot. Bonds5

About (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 153379874) has the molecular formula C28H25F2N5O and a molecular weight of 485.54 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID153379874
Molecular FormulaC28H25F2N5O
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cc(CF)ncn4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C28H25F2N5O/c1-3-6-18-21-10-9-20-24(19-7-4-5-8-22(19)30)34-27(23-11-17(13-29)32-15-33-23)35-26(20)28(21,2)12-16(14-31)25(18)36/h4-5,7-8,11-12,15,18,21H,3,6,9-10,13H2,1-2H3/t18-,21-,28-/m1/s1
InChIKeyKTCGOPWMXNYPKP-PNLFWNEXSA-N
XLogP5.48
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 153379874) is (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cc(CF)ncn4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is KTCGOPWMXNYPKP-PNLFWNEXSA-N. The full InChI is InChI=1S/C28H25F2N5O/c1-3-6-18-21-10-9-20-24(19-7-4-5-8-22(19)30)34-27(23-11-17(13-29)32-15-33-23)35-26(20)28(21,2)12-16(14-31)25(18)36/h4-5,7-8,11-12,15,18,21H,3,6,9-10,13H2,1-2H3/t18-,21-,28-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 485.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 153379874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).