(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone

C19H26N2O5S — CID 126806775

IUPAC(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
SMILESCOc1cccc2c1OCC(C(=O)N1CCCN(S(=O)(=O)C3CC3)CC1)C2
InChIInChI=1S/C19H26N2O5S/c1-25-17-5-2-4-14-12-15(13-26-18(14)17)19(22)20-8-3-9-21(11-10-20)27(23,24)16-6-7-16/h2,4-5,15-16H,3,6-13H2,1H3
InChIKeyPKDSNTBMIRMDLX-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.27
Rot. Bonds4

About (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone

(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone (PubChem CID 126806775) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone.

Molecular Properties

Compound Name(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
PubChem CID126806775
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
SMILESCOc1cccc2c1OCC(C(=O)N1CCCN(S(=O)(=O)C3CC3)CC1)C2
InChIInChI=1S/C19H26N2O5S/c1-25-17-5-2-4-14-12-15(13-26-18(14)17)19(22)20-8-3-9-21(11-10-20)27(23,24)16-6-7-16/h2,4-5,15-16H,3,6-13H2,1H3
InChIKeyPKDSNTBMIRMDLX-UHFFFAOYSA-N
XLogP1.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(1,4-oxazepan-4-yl)methanone
CID 70718890
2-cyclopentyl-1-[4-(8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137344339
[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95283159
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 72871709
[(3R)-3-imidazol-1-ylpiperidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 95309511
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 72854779
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[4-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 74243509
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
4-[(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
CID 96573246
9-[(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 95193293
8-methoxy-N-[4-(4-methylpiperidine-1-carbonyl)cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 169417243
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92594770

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone?
The IUPAC name of (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone (CID 126806775) is (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone.
What is the SMILES notation for (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone?
The canonical SMILES for (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone is COc1cccc2c1OCC(C(=O)N1CCCN(S(=O)(=O)C3CC3)CC1)C2.
What is the InChIKey of (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone?
The InChIKey is PKDSNTBMIRMDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-25-17-5-2-4-14-12-15(13-26-18(14)17)19(22)20-8-3-9-21(11-10-20)27(23,24)16-6-7-16/h2,4-5,15-16H,3,6-13H2,1H3.
What are the key properties of (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone?
(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone has a molecular weight of 394.49 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone is sourced from PubChem (CID 126806775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).