(5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one

C24H25F2N3O — CID 151831720

IUPAC(5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3cccc(F)c3)c1F)[C@@H](N)CC2
InChIInChI=1S/C24H25F2N3O/c1-14(2)29-13-28-21-10-9-20(27)19(22(21)24(29)30)12-16-6-4-8-18(23(16)26)15-5-3-7-17(25)11-15/h3-8,11,13-14,19-20H,9-10,12,27H2,1-2H3/t19-,20-/m0/s1
InChIKeySEULCRDBNBIUJJ-PMACEKPBSA-N
MW409.48 g/mol
LogP4.37
Rot. Bonds4

About (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one

(5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 151831720) has the molecular formula C24H25F2N3O and a molecular weight of 409.48 g/mol. Its IUPAC name is (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name(5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID151831720
Molecular FormulaC24H25F2N3O
Molecular Weight409.48 g/mol
Exact Mass409.20
IUPAC Name(5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3cccc(F)c3)c1F)[C@@H](N)CC2
InChIInChI=1S/C24H25F2N3O/c1-14(2)29-13-28-21-10-9-20(27)19(22(21)24(29)30)12-16-6-4-8-18(23(16)26)15-5-3-7-17(25)11-15/h3-8,11,13-14,19-20H,9-10,12,27H2,1-2H3/t19-,20-/m0/s1
InChIKeySEULCRDBNBIUJJ-PMACEKPBSA-N
XLogP4.37
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one (CID 151831720) is (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one is CC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3cccc(F)c3)c1F)[C@@H](N)CC2.
What is the InChIKey of (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is SEULCRDBNBIUJJ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H25F2N3O/c1-14(2)29-13-28-21-10-9-20(27)19(22(21)24(29)30)12-16-6-4-8-18(23(16)26)15-5-3-7-17(25)11-15/h3-8,11,13-14,19-20H,9-10,12,27H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one?
(5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 409.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-amino-5-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 151831720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).