(6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C25H31N3O4 — CID 26135968

IUPAC(6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)[C@@H]2COc3ccccc3C2)CC1=O
InChIInChI=1S/C25H31N3O4/c1-18(2)12-27-13-22(31-16-19-6-5-9-26-11-19)14-28(15-24(27)29)25(30)21-10-20-7-3-4-8-23(20)32-17-21/h3-9,11,18,21-22H,10,12-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyJDYLOOBSIMBIJG-FCHUYYIVSA-N
MW437.54 g/mol
LogP2.54
Rot. Bonds6

About (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26135968) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26135968
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)[C@@H]2COc3ccccc3C2)CC1=O
InChIInChI=1S/C25H31N3O4/c1-18(2)12-27-13-22(31-16-19-6-5-9-26-11-19)14-28(15-24(27)29)25(30)21-10-20-7-3-4-8-23(20)32-17-21/h3-9,11,18,21-22H,10,12-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyJDYLOOBSIMBIJG-FCHUYYIVSA-N
XLogP2.54
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3,4-dihydro-2H-chromen-3-yl-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70773170
1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45161265
2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one
CID 26139973
ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate
CID 45160634
[(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 129367014
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965
(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226731
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304
(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137818
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26135968) is (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is CC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)[C@@H]2COc3ccccc3C2)CC1=O.
What is the InChIKey of (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is JDYLOOBSIMBIJG-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-18(2)12-27-13-22(31-16-19-6-5-9-26-11-19)14-28(15-24(27)29)25(30)21-10-20-7-3-4-8-23(20)32-17-21/h3-9,11,18,21-22H,10,12-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
(6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 437.54 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26135968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).