1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide

C19H25N3O3 — CID 127245431

IUPAC1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(CC2=Cc3ccccc3OC2)CCN(C(C)=O)C1
InChIInChI=1S/C19H25N3O3/c1-14(23)22-8-7-21(11-17(12-22)19(24)20-2)10-15-9-16-5-3-4-6-18(16)25-13-15/h3-6,9,17H,7-8,10-13H2,1-2H3,(H,20,24)
InChIKeyYGSCNMIABJQRGR-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.99
Rot. Bonds3

About 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide

1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide (PubChem CID 127245431) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
PubChem CID127245431
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(CC2=Cc3ccccc3OC2)CCN(C(C)=O)C1
InChIInChI=1S/C19H25N3O3/c1-14(23)22-8-7-21(11-17(12-22)19(24)20-2)10-15-9-16-5-3-4-6-18(16)25-13-15/h3-6,9,17H,7-8,10-13H2,1-2H3,(H,20,24)
InChIKeyYGSCNMIABJQRGR-UHFFFAOYSA-N
XLogP0.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide
CID 127247929
1-acetyl-N-methyl-4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-6-carboxamide
CID 110107506
(6S)-1-acetyl-4-(1H-indol-4-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124959435
1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 127245448
(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124945058
1-(2H-chromen-3-ylmethyl)-N-ethylpyrrolidine-3-sulfonamide
CID 86785232
(6S)-1-acetyl-4-[2-(azepan-1-yl)acetyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 124974127
(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 124951956
(4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 51590584
[(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone
CID 97026862
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2H-chromen-3-yl)methanone
CID 55395560
1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane
CID 136519669

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide (CID 127245431) is 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(CC2=Cc3ccccc3OC2)CCN(C(C)=O)C1.
What is the InChIKey of 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is YGSCNMIABJQRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-14(23)22-8-7-21(11-17(12-22)19(24)20-2)10-15-9-16-5-3-4-6-18(16)25-13-15/h3-6,9,17H,7-8,10-13H2,1-2H3,(H,20,24).
What are the key properties of 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide?
1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).