N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

C21H22N2O4 — CID 97000804

IUPACN-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESCOc1cccc2c1OC[C@H](NC(=O)c1ccc3c(c1)CCCC(=O)N3)C2
InChIInChI=1S/C21H22N2O4/c1-26-18-6-2-5-14-11-16(12-27-20(14)18)22-21(25)15-8-9-17-13(10-15)4-3-7-19(24)23-17/h2,5-6,8-10,16H,3-4,7,11-12H2,1H3,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyKEOVPCQSDURHMU-MRXNPFEDSA-N
MW366.42 g/mol
LogP2.70
Rot. Bonds3

About N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (PubChem CID 97000804) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
PubChem CID97000804
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESCOc1cccc2c1OC[C@H](NC(=O)c1ccc3c(c1)CCCC(=O)N3)C2
InChIInChI=1S/C21H22N2O4/c1-26-18-6-2-5-14-11-16(12-27-20(14)18)22-21(25)15-8-9-17-13(10-15)4-3-7-19(24)23-17/h2,5-6,8-10,16H,3-4,7,11-12H2,1H3,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyKEOVPCQSDURHMU-MRXNPFEDSA-N
XLogP2.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]-1,3-dihydroindol-2-one
CID 45244761
N-cyclopentyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 39896851
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-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
N-[1-(2-methoxyphenyl)piperidin-4-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 49204925
N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 97208878
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 131932776
2-cyclopropyl-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-1H-pyrrole-3-carboxamide
CID 126812603
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797791
4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
CID 95568985

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The IUPAC name of N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (CID 97000804) is N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The canonical SMILES for N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is COc1cccc2c1OC[C@H](NC(=O)c1ccc3c(c1)CCCC(=O)N3)C2.
What is the InChIKey of N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The InChIKey is KEOVPCQSDURHMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-18-6-2-5-14-11-16(12-27-20(14)18)22-21(25)15-8-9-17-13(10-15)4-3-7-19(24)23-17/h2,5-6,8-10,16H,3-4,7,11-12H2,1H3,(H,22,25)(H,23,24)/t16-/m1/s1.
What are the key properties of N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is sourced from PubChem (CID 97000804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).