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

C24H26FN3O — CID 151227900

IUPAC(5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1F)[C@@H](N)CC2
InChIInChI=1S/C24H26FN3O/c1-15(2)28-14-27-21-12-11-20(26)19(22(21)24(28)29)13-17-9-6-10-18(23(17)25)16-7-4-3-5-8-16/h3-10,14-15,19-20H,11-13,26H2,1-2H3/t19-,20-/m0/s1
InChIKeyNNQRMFPDFOTCDF-PMACEKPBSA-N
MW391.49 g/mol
LogP4.23
Rot. Bonds4

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

(5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 151227900) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is (5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name(5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID151227900
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name(5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1F)[C@@H](N)CC2
InChIInChI=1S/C24H26FN3O/c1-15(2)28-14-27-21-12-11-20(26)19(22(21)24(28)29)13-17-9-6-10-18(23(17)25)16-7-4-3-5-8-16/h3-10,14-15,19-20H,11-13,26H2,1-2H3/t19-,20-/m0/s1
InChIKeyNNQRMFPDFOTCDF-PMACEKPBSA-N
XLogP4.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.23
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-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of (5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one (CID 151227900) is (5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)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-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for (5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one is CC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1F)[C@@H](N)CC2.
What is the InChIKey of (5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is NNQRMFPDFOTCDF-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-15(2)28-14-27-21-12-11-20(26)19(22(21)24(28)29)13-17-9-6-10-18(23(17)25)16-7-4-3-5-8-16/h3-10,14-15,19-20H,11-13,26H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one?
(5R,6S)-6-amino-5-[(2-fluoro-3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 391.49 g/mol, XLogP of 4.23, 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-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 151227900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).