3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C26H35N3O5 — CID 45188591

IUPAC3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)N(C)C(C)c1ccco1)CCN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C26H35N3O5/c1-18(21-10-7-15-34-21)27(2)26(32)25-20-11-12-28(23(30)16-19-8-5-4-6-9-19)13-14-29(20)24(31)17-22(25)33-3/h7,10,15,17-19H,4-6,8-9,11-14,16H2,1-3H3
InChIKeyCXCOQWALRFFJIF-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.64
Rot. Bonds6

About 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 45188591) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

Compound Name3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
PubChem CID45188591
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)N(C)C(C)c1ccco1)CCN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C26H35N3O5/c1-18(21-10-7-15-34-21)27(2)26(32)25-20-11-12-28(23(30)16-19-8-5-4-6-9-19)13-14-29(20)24(31)17-22(25)33-3/h7,10,15,17-19H,4-6,8-9,11-14,16H2,1-3H3
InChIKeyCXCOQWALRFFJIF-UHFFFAOYSA-N
XLogP3.64
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(1-methylcyclohexanecarbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42356930
N-[(1R)-1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42163698
N-[(1S)-1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42324800
N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 74843760
methyl 3-(2-cyclohexylacetyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26281405
3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 45167372
9-methoxy-N-(3-methylbutyl)-7-oxo-3-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 45213993
N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42375744
N-[(3-fluorophenyl)methyl]-9-methoxy-3-[(2S)-1-methylazepane-2-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42472499
N-[(3-fluorophenyl)methyl]-9-methoxy-3-[(2R)-1-methylazepane-2-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42472501
N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 45165793
N-[(1S)-1-(furan-2-yl)ethyl]-9-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29087998

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The IUPAC name of 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 45188591) is 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.
What is the SMILES notation for 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The canonical SMILES for 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is COc1cc(=O)n2c(c1C(=O)N(C)C(C)c1ccco1)CCN(C(=O)CC1CCCCC1)CC2.
What is the InChIKey of 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The InChIKey is CXCOQWALRFFJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-18(21-10-7-15-34-21)27(2)26(32)25-20-11-12-28(23(30)16-19-8-5-4-6-9-19)13-14-29(20)24(31)17-22(25)33-3/h7,10,15,17-19H,4-6,8-9,11-14,16H2,1-3H3.
What are the key properties of 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylacetyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 45188591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).