[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone

C29H27FN2O — CID 45269377

IUPAC[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C29H27FN2O/c30-26-14-13-24-19-22(11-12-25(24)20-26)21-31-15-6-16-32(18-17-31)29(33)28-10-5-4-9-27(28)23-7-2-1-3-8-23/h1-5,7-14,19-20H,6,15-18,21H2
InChIKeyRXVREQSWUAZTFH-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.99
Rot. Bonds4

About [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone

[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone (PubChem CID 45269377) has the molecular formula C29H27FN2O and a molecular weight of 438.55 g/mol. Its IUPAC name is [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone
PubChem CID45269377
Molecular FormulaC29H27FN2O
Molecular Weight438.55 g/mol
Exact Mass438.21
IUPAC Name[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C29H27FN2O/c30-26-14-13-24-19-22(11-12-25(24)20-26)21-31-15-6-16-32(18-17-31)29(33)28-10-5-4-9-27(28)23-7-2-1-3-8-23/h1-5,7-14,19-20H,6,15-18,21H2
InChIKeyRXVREQSWUAZTFH-UHFFFAOYSA-N
XLogP5.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
CID 38045798
N-(1-benzylpiperidin-4-yl)-4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 71460524
[2-(4-fluorophenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 134955966
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55634871
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 37280250
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
CID 36856446
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097

Frequently Asked Questions

What is the IUPAC name of [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone (CID 45269377) is [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone is O=C(c1ccccc1-c1ccccc1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1.
What is the InChIKey of [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone?
The InChIKey is RXVREQSWUAZTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O/c30-26-14-13-24-19-22(11-12-25(24)20-26)21-31-15-6-16-32(18-17-31)29(33)28-10-5-4-9-27(28)23-7-2-1-3-8-23/h1-5,7-14,19-20H,6,15-18,21H2.
What are the key properties of [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone?
[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone has a molecular weight of 438.55 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 45269377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).