4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide

C18H25N3O4 — CID 95568985

IUPAC4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
SMILESCOc1cccc2c1OC[C@H](NC(=O)N1CCCN(C(C)=O)CC1)C2
InChIInChI=1S/C18H25N3O4/c1-13(22)20-7-4-8-21(10-9-20)18(23)19-15-11-14-5-3-6-16(24-2)17(14)25-12-15/h3,5-6,15H,4,7-12H2,1-2H3,(H,19,23)/t15-/m1/s1
InChIKeyWQENXMVSOFTLIO-OAHLLOKOSA-N
MW347.42 g/mol
LogP1.26
Rot. Bonds2

About 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 95568985) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID95568985
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
SMILESCOc1cccc2c1OC[C@H](NC(=O)N1CCCN(C(C)=O)CC1)C2
InChIInChI=1S/C18H25N3O4/c1-13(22)20-7-4-8-21(10-9-20)18(23)19-15-11-14-5-3-6-16(24-2)17(14)25-12-15/h3,5-6,15H,4,7-12H2,1-2H3,(H,19,23)/t15-/m1/s1
InChIKeyWQENXMVSOFTLIO-OAHLLOKOSA-N
XLogP1.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]thiomorpholine-4-carboxamide
CID 95977711
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidine-1-carboxamide
CID 72877803
1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 166300770
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 86887698
1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 126776076
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 137222532
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396887
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396888
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(1,4-oxazepan-4-yl)methanone
CID 70718890
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 131932776
(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
CID 126806775
2-cyclopentyl-1-[4-(8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137344339

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide (CID 95568985) is 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide is COc1cccc2c1OC[C@H](NC(=O)N1CCCN(C(C)=O)CC1)C2.
What is the InChIKey of 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is WQENXMVSOFTLIO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13(22)20-7-4-8-21(10-9-20)18(23)19-15-11-14-5-3-6-16(24-2)17(14)25-12-15/h3,5-6,15H,4,7-12H2,1-2H3,(H,19,23)/t15-/m1/s1.
What are the key properties of 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95568985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).