[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone

C22H28FN3O — CID 95539436

IUPAC[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccc(F)cc3)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C22H28FN3O/c1-16(2)21-15-26(22(27)19-8-5-17(3)24-13-19)12-4-11-25(21)14-18-6-9-20(23)10-7-18/h5-10,13,16,21H,4,11-12,14-15H2,1-3H3/t21-/m0/s1
InChIKeyKMEBPTFJWXIEKY-NRFANRHFSA-N
MW369.48 g/mol
LogP3.90
Rot. Bonds4

About [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone

[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 95539436) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID95539436
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccc(F)cc3)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C22H28FN3O/c1-16(2)21-15-26(22(27)19-8-5-17(3)24-13-19)12-4-11-25(21)14-18-6-9-20(23)10-7-18/h5-10,13,16,21H,4,11-12,14-15H2,1-3H3/t21-/m0/s1
InChIKeyKMEBPTFJWXIEKY-NRFANRHFSA-N
XLogP3.90
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

5-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
CID 56892006
(4,6-dimethyl-3-pyridinyl)-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95435579
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 95476877
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 95539314
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95552853
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 95552792
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 56874829
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 56874994
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 56872303
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56866261

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 95539436) is [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCCN(Cc3ccc(F)cc3)[C@H](C(C)C)C2)cn1.
What is the InChIKey of [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is KMEBPTFJWXIEKY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-16(2)21-15-26(22(27)19-8-5-17(3)24-13-19)12-4-11-25(21)14-18-6-9-20(23)10-7-18/h5-10,13,16,21H,4,11-12,14-15H2,1-3H3/t21-/m0/s1.
What are the key properties of [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone?
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 369.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 95539436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).