(4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one

C25H34FN3O2 — CID 59345821

IUPAC(4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one
SMILESCON(C)c1nc2c(c(C(C)C)n1)CC([C@@H](C)C[C@@H](C)CC(C)=O)c1cc(F)ccc1-2
InChIInChI=1S/C25H34FN3O2/c1-14(2)23-22-13-20(16(4)10-15(3)11-17(5)30)21-12-18(26)8-9-19(21)24(22)28-25(27-23)29(6)31-7/h8-9,12,14-16,20H,10-11,13H2,1-7H3/t15-,16+,20?/m1/s1
InChIKeyIBXCBHRRVCGLON-BUWRGNEYSA-N
MW427.56 g/mol
LogP5.68
Rot. Bonds8

About (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one

(4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one (PubChem CID 59345821) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one
PubChem CID59345821
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name(4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one
SMILESCON(C)c1nc2c(c(C(C)C)n1)CC([C@@H](C)C[C@@H](C)CC(C)=O)c1cc(F)ccc1-2
InChIInChI=1S/C25H34FN3O2/c1-14(2)23-22-13-20(16(4)10-15(3)11-17(5)30)21-12-18(26)8-9-19(21)24(22)28-25(27-23)29(6)31-7/h8-9,12,14-16,20H,10-11,13H2,1-7H3/t15-,16+,20?/m1/s1
InChIKeyIBXCBHRRVCGLON-BUWRGNEYSA-N
XLogP5.68
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?
The IUPAC name of (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one (CID 59345821) is (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one.
What is the SMILES notation for (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?
The canonical SMILES for (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one is CON(C)c1nc2c(c(C(C)C)n1)CC([C@@H](C)C[C@@H](C)CC(C)=O)c1cc(F)ccc1-2.
What is the InChIKey of (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?
The InChIKey is IBXCBHRRVCGLON-BUWRGNEYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-14(2)23-22-13-20(16(4)10-15(3)11-17(5)30)21-12-18(26)8-9-19(21)24(22)28-25(27-23)29(6)31-7/h8-9,12,14-16,20H,10-11,13H2,1-7H3/t15-,16+,20?/m1/s1.
What are the key properties of (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?
(4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one has a molecular weight of 427.56 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one is sourced from PubChem (CID 59345821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).