4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one

C27H31N3O3 — CID 68549551

IUPAC4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one
SMILESCOc1ccc(-c2ccc([C@H](C)N3CCCC(CCO)(c4ccccc4)NC3=O)cc2)cn1
InChIInChI=1S/C27H31N3O3/c1-20(21-9-11-22(12-10-21)23-13-14-25(33-2)28-19-23)30-17-6-15-27(16-18-31,29-26(30)32)24-7-4-3-5-8-24/h3-5,7-14,19-20,31H,6,15-18H2,1-2H3,(H,29,32)/t20-,27?/m0/s1
InChIKeyMWEAHAXOLLKVAH-SVQMELKDSA-N
MW445.56 g/mol
LogP4.90
Rot. Bonds7

About 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one

4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one (PubChem CID 68549551) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one
PubChem CID68549551
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one
SMILESCOc1ccc(-c2ccc([C@H](C)N3CCCC(CCO)(c4ccccc4)NC3=O)cc2)cn1
InChIInChI=1S/C27H31N3O3/c1-20(21-9-11-22(12-10-21)23-13-14-25(33-2)28-19-23)30-17-6-15-27(16-18-31,29-26(30)32)24-7-4-3-5-8-24/h3-5,7-14,19-20,31H,6,15-18H2,1-2H3,(H,29,32)/t20-,27?/m0/s1
InChIKeyMWEAHAXOLLKVAH-SVQMELKDSA-N
XLogP4.90
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one with MolForge

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Related Compounds

(4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one
CID 59627216
4-(3-hydroxypropyl)-1-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-4-phenyl-1,3-diazinan-2-one
CID 68783232
4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one
CID 68549854
(4S)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one
CID 59190364
(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 90346582
1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one
CID 68547187
fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143755101
1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
CID 68781220
4-(2-hydroxyethyl)-4-phenyl-1-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]piperidin-2-one
CID 67105173
(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 44625845
6-(2-hydroxyethyl)-6-phenyl-3-[(1S)-1-(4-phenylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857539
(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one
CID 67105259

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one?
The IUPAC name of 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one (CID 68549551) is 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one?
The canonical SMILES for 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one is COc1ccc(-c2ccc([C@H](C)N3CCCC(CCO)(c4ccccc4)NC3=O)cc2)cn1.
What is the InChIKey of 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one?
The InChIKey is MWEAHAXOLLKVAH-SVQMELKDSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(21-9-11-22(12-10-21)23-13-14-25(33-2)28-19-23)30-17-6-15-27(16-18-31,29-26(30)32)24-7-4-3-5-8-24/h3-5,7-14,19-20,31H,6,15-18H2,1-2H3,(H,29,32)/t20-,27?/m0/s1.
What are the key properties of 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one?
4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one has a molecular weight of 445.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one is sourced from PubChem (CID 68549551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).