[(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H22FN7O — CID 24808514

IUPAC[(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H22FN7O/c1-16-8-11-29(23-25-15-17-14-18(24)6-7-20(17)28-23)12-13-30(16)22(32)19-4-2-3-5-21(19)31-26-9-10-27-31/h2-7,9-10,14-16H,8,11-13H2,1H3/t16-/m1/s1
InChIKeyXBSMDANCGKSKGK-MRXNPFEDSA-N
MW431.48 g/mol
LogP3.09
Rot. Bonds3

About [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 24808514) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID24808514
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name[(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H22FN7O/c1-16-8-11-29(23-25-15-17-14-18(24)6-7-20(17)28-23)12-13-30(16)22(32)19-4-2-3-5-21(19)31-26-9-10-27-31/h2-7,9-10,14-16H,8,11-13H2,1H3/t16-/m1/s1
InChIKeyXBSMDANCGKSKGK-MRXNPFEDSA-N
XLogP3.09
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

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CID 24882716
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CID 24964221
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CID 24964574
CID 24964574
CID 24964576
CID 24964576
CID 24965286
CID 24965286
CID 24965287
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CID 24965643
CID 24965643
CID 24965645
CID 24965645
CID 24968277
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CID 46868664
CID 46868664

Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 24808514) is [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XBSMDANCGKSKGK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-16-8-11-29(23-25-15-17-14-18(24)6-7-20(17)28-23)12-13-30(16)22(32)19-4-2-3-5-21(19)31-26-9-10-27-31/h2-7,9-10,14-16H,8,11-13H2,1H3/t16-/m1/s1.
What are the key properties of [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 431.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-(6-fluoroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 24808514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).