N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide

C23H21Cl2N3O3 — CID 139057277

IUPACN-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide
SMILESCOc1ccc2c(c1)N(C)[C@@H](CNC(=O)c1ccoc1)CN=C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl2N3O3/c1-28-16(12-27-23(29)14-7-8-31-13-14)11-26-22(18-5-3-15(24)9-20(18)25)19-6-4-17(30-2)10-21(19)28/h3-10,13,16H,11-12H2,1-2H3,(H,27,29)/t16-/m1/s1
InChIKeyAGVXDZXGEURNQV-MRXNPFEDSA-N
MW458.35 g/mol
LogP4.68
Rot. Bonds5

About N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide

N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide (PubChem CID 139057277) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide
PubChem CID139057277
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC NameN-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide
SMILESCOc1ccc2c(c1)N(C)[C@@H](CNC(=O)c1ccoc1)CN=C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl2N3O3/c1-28-16(12-27-23(29)14-7-8-31-13-14)11-26-22(18-5-3-15(24)9-20(18)25)19-6-4-17(30-2)10-21(19)28/h3-10,13,16H,11-12H2,1-2H3,(H,27,29)/t16-/m1/s1
InChIKeyAGVXDZXGEURNQV-MRXNPFEDSA-N
XLogP4.68
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide
CID 3068729
N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide
CID 3068727
5-(2,4-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51057984
N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride
CID 139054512
4-chloro-N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]benzamide
CID 10718445
N-[2-(3-methoxyphenyl)ethyl]furan-3-carboxamide
CID 47041893
3-chloro-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 16829934
N-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]furan-3-carboxamide
CID 46450348
N-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methoxybenzamide
CID 16921029
2,5-dimethoxy-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 23390396
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 46092056
N-[2-[(5-chloro-1-methylbenzimidazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide
CID 51099324

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide?
The IUPAC name of N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide (CID 139057277) is N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide.
What is the SMILES notation for N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide?
The canonical SMILES for N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide is COc1ccc2c(c1)N(C)[C@@H](CNC(=O)c1ccoc1)CN=C2c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide?
The InChIKey is AGVXDZXGEURNQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-28-16(12-27-23(29)14-7-8-31-13-14)11-26-22(18-5-3-15(24)9-20(18)25)19-6-4-17(30-2)10-21(19)28/h3-10,13,16H,11-12H2,1-2H3,(H,27,29)/t16-/m1/s1.
What are the key properties of N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide?
N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide is sourced from PubChem (CID 139057277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).