(6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C26H33N3O2 — CID 92587244

IUPAC(6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(CC2=CCCOC2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C26H33N3O2/c1-2-12-29-14-13-28(18-21-7-6-15-31-20-21)19-24(26(29)30)16-22-8-3-4-10-25(22)23-9-5-11-27-17-23/h3-5,7-11,17,24H,2,6,12-16,18-20H2,1H3/t24-/m1/s1
InChIKeyXTLXJQFAZNSOPN-XMMPIXPASA-N
MW419.57 g/mol
LogP3.81
Rot. Bonds7

About (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92587244) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92587244
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(CC2=CCCOC2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C26H33N3O2/c1-2-12-29-14-13-28(18-21-7-6-15-31-20-21)19-24(26(29)30)16-22-8-3-4-10-25(22)23-9-5-11-27-17-23/h3-5,7-11,17,24H,2,6,12-16,18-20H2,1H3/t24-/m1/s1
InChIKeyXTLXJQFAZNSOPN-XMMPIXPASA-N
XLogP3.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587255
(6S)-4-propyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587281
(6S)-4-ethyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591666
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124989319
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591664
(6S)-4-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92589382
(6R)-4-ethyl-1-[(4-methoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591655
4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230137
(6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124985268
(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124951107
1-[(4-fluorophenyl)methyl]-4-methyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230121

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92587244) is (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(CC2=CCCOC2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is XTLXJQFAZNSOPN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33N3O2/c1-2-12-29-14-13-28(18-21-7-6-15-31-20-21)19-24(26(29)30)16-22-8-3-4-10-25(22)23-9-5-11-27-17-23/h3-5,7-11,17,24H,2,6,12-16,18-20H2,1H3/t24-/m1/s1.
What are the key properties of (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 419.57 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92587244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).