(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C26H31N5O3 — CID 73293249

IUPAC(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3c(C)nn(C)c3C)cc2)c2cc(OC)c(OC)cc2C[C@H]1C
InChIInChI=1S/C26H31N5O3/c1-15-12-20-13-22(33-6)23(34-7)14-21(20)25(29-31(15)26(32)27-4)19-10-8-18(9-11-19)24-16(2)28-30(5)17(24)3/h8-11,13-15H,12H2,1-7H3,(H,27,32)/t15-/m1/s1
InChIKeyGEBVCSMARNXRFJ-OAHLLOKOSA-N
MW461.57 g/mol
LogP4.06
Rot. Bonds4

About (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 73293249) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID73293249
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3c(C)nn(C)c3C)cc2)c2cc(OC)c(OC)cc2C[C@H]1C
InChIInChI=1S/C26H31N5O3/c1-15-12-20-13-22(33-6)23(34-7)14-21(20)25(29-31(15)26(32)27-4)19-10-8-18(9-11-19)24-16(2)28-30(5)17(24)3/h8-11,13-15H,12H2,1-7H3,(H,27,32)/t15-/m1/s1
InChIKeyGEBVCSMARNXRFJ-OAHLLOKOSA-N
XLogP4.06
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 73293249) is (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(-c3c(C)nn(C)c3C)cc2)c2cc(OC)c(OC)cc2C[C@H]1C.
What is the InChIKey of (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is GEBVCSMARNXRFJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-15-12-20-13-22(33-6)23(34-7)14-21(20)25(29-31(15)26(32)27-4)19-10-8-18(9-11-19)24-16(2)28-30(5)17(24)3/h8-11,13-15H,12H2,1-7H3,(H,27,32)/t15-/m1/s1.
What are the key properties of (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 73293249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).