1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one

C27H36N4O5S — CID 161316640

IUPAC1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@H]1CC
InChIInChI=1S/C27H36N4O5S/c1-6-21-16-20-17-24(35-3)25(36-4)18-23(20)27(28-31(21)26(32)7-2)19-8-10-22(11-9-19)29-12-14-30(15-13-29)37(5,33)34/h8-11,17-18,21H,6-7,12-16H2,1-5H3/t21-/m1/s1
InChIKeyVJOVHCCCRWHAIX-OAQYLSRUSA-N
MW528.68 g/mol
LogP3.11
Rot. Bonds7

About 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one

1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one (PubChem CID 161316640) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one
PubChem CID161316640
Molecular FormulaC27H36N4O5S
Molecular Weight528.68 g/mol
Exact Mass528.24
IUPAC Name1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@H]1CC
InChIInChI=1S/C27H36N4O5S/c1-6-21-16-20-17-24(35-3)25(36-4)18-23(20)27(28-31(21)26(32)7-2)19-8-10-22(11-9-19)29-12-14-30(15-13-29)37(5,33)34/h8-11,17-18,21H,6-7,12-16H2,1-5H3/t21-/m1/s1
InChIKeyVJOVHCCCRWHAIX-OAQYLSRUSA-N
XLogP3.11
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one?
The IUPAC name of 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one (CID 161316640) is 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one.
What is the SMILES notation for 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one?
The canonical SMILES for 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@H]1CC.
What is the InChIKey of 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one?
The InChIKey is VJOVHCCCRWHAIX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-6-21-16-20-17-24(35-3)25(36-4)18-23(20)27(28-31(21)26(32)7-2)19-8-10-22(11-9-19)29-12-14-30(15-13-29)37(5,33)34/h8-11,17-18,21H,6-7,12-16H2,1-5H3/t21-/m1/s1.
What are the key properties of 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one?
1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one has a molecular weight of 528.68 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-ethyl-7,8-dimethoxy-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepin-3-yl]propan-1-one is sourced from PubChem (CID 161316640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).