(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

C25H30N2O2 — CID 1263709

IUPAC(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccc(C(C)C)cc1)NC2
InChIInChI=1S/C25H30N2O2/c1-5-28-23-14-20-16-26-25(19-11-9-18(10-12-19)17(3)4)21-8-7-13-27(21)22(20)15-24(23)29-6-2/h7-15,17,25-26H,5-6,16H2,1-4H3/t25-/m1/s1
InChIKeyMWHHKSFSILTBPK-RUZDIDTESA-N
MW390.53 g/mol
LogP5.59
Rot. Bonds6

About (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 1263709) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID1263709
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccc(C(C)C)cc1)NC2
InChIInChI=1S/C25H30N2O2/c1-5-28-23-14-20-16-26-25(19-11-9-18(10-12-19)17(3)4)21-8-7-13-27(21)22(20)15-24(23)29-6-2/h7-15,17,25-26H,5-6,16H2,1-4H3/t25-/m1/s1
InChIKeyMWHHKSFSILTBPK-RUZDIDTESA-N
XLogP5.59
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 1263709) is (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccc(C(C)C)cc1)NC2.
What is the InChIKey of (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is MWHHKSFSILTBPK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-28-23-14-20-16-26-25(19-11-9-18(10-12-19)17(3)4)21-8-7-13-27(21)22(20)15-24(23)29-6-2/h7-15,17,25-26H,5-6,16H2,1-4H3/t25-/m1/s1.
What are the key properties of (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 390.53 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 1263709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).