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

C26H29N3O7 — CID 29087998

IUPACN-[(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
SMILESCOc1cc(CN2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2
InChIInChI=1S/C26H29N3O7/c1-16(19-5-4-10-34-19)27-26(31)24-18-6-7-28(8-9-29(18)23(30)13-20(24)32-2)14-17-11-21(33-3)25-22(12-17)35-15-36-25/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyBHTPFEFIESYTHO-INIZCTEOSA-N
MW495.53 g/mol
LogP2.74
Rot. Bonds7

About 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

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 (PubChem CID 29087998) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID29087998
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC NameN-[(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
SMILESCOc1cc(CN2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2
InChIInChI=1S/C26H29N3O7/c1-16(19-5-4-10-34-19)27-26(31)24-18-6-7-28(8-9-29(18)23(30)13-20(24)32-2)14-17-11-21(33-3)25-22(12-17)35-15-36-25/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyBHTPFEFIESYTHO-INIZCTEOSA-N
XLogP2.74
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-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 26277561
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
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
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
3-[(3,4-dimethylphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29150578
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 42238595
9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 31015936
3-[(3,4-difluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29153461
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
3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29253233
N-[1-[7-[(3-ethoxy-4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45199685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CN2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2.
What is the InChIKey of 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?
The InChIKey is BHTPFEFIESYTHO-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-16(19-5-4-10-34-19)27-26(31)24-18-6-7-28(8-9-29(18)23(30)13-20(24)32-2)14-17-11-21(33-3)25-22(12-17)35-15-36-25/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H,27,31)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 495.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29087998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).