N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide

C25H28ClN5O2 — CID 90364294

IUPACN-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide
SMILESCc1nnc2n1-c1ccc(OC(C)C)cc1C(c1ccc(Cl)cc1)=N[C@H]2NC(=O)CC(C)C
InChIInChI=1S/C25H28ClN5O2/c1-14(2)12-22(32)27-24-25-30-29-16(5)31(25)21-11-10-19(33-15(3)4)13-20(21)23(28-24)17-6-8-18(26)9-7-17/h6-11,13-15,24H,12H2,1-5H3,(H,27,32)/t24-/m1/s1
InChIKeyGQMOJUCJEMTIDL-XMMPIXPASA-N
MW465.99 g/mol
LogP5.03
Rot. Bonds6

About N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide

N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide (PubChem CID 90364294) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide
PubChem CID90364294
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC NameN-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide
SMILESCc1nnc2n1-c1ccc(OC(C)C)cc1C(c1ccc(Cl)cc1)=N[C@H]2NC(=O)CC(C)C
InChIInChI=1S/C25H28ClN5O2/c1-14(2)12-22(32)27-24-25-30-29-16(5)31(25)21-11-10-19(33-15(3)4)13-20(21)23(28-24)17-6-8-18(26)9-7-17/h6-11,13-15,24H,12H2,1-5H3,(H,27,32)/t24-/m1/s1
InChIKeyGQMOJUCJEMTIDL-XMMPIXPASA-N
XLogP5.03
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide with MolForge

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Related Compounds

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 71291079
carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)
CID 161191111
benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 133145241
N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide
CID 123938030
methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 86277842
N-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-hydroxy-4-(hydroxymethyl)benzamide
CID 90365092
N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide
CID 90365096
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-methylpentyl)acetamide
CID 123176293
methyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
CID 67192508
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
[3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid
CID 90365074
N-(azetidin-3-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 52935700

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide?
The IUPAC name of N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide (CID 90364294) is N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide?
The canonical SMILES for N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide is Cc1nnc2n1-c1ccc(OC(C)C)cc1C(c1ccc(Cl)cc1)=N[C@H]2NC(=O)CC(C)C.
What is the InChIKey of N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide?
The InChIKey is GQMOJUCJEMTIDL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-14(2)12-22(32)27-24-25-30-29-16(5)31(25)21-11-10-19(33-15(3)4)13-20(21)23(28-24)17-6-8-18(26)9-7-17/h6-11,13-15,24H,12H2,1-5H3,(H,27,32)/t24-/m1/s1.
What are the key properties of N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide?
N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide has a molecular weight of 465.99 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide is sourced from PubChem (CID 90364294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).