4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

C21H22ClN3O — CID 91445126

IUPAC4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESCC(C)(C)c1ccc(C2Nc3ccccc3Nc3c[nH]c(O)c32)c(Cl)c1
InChIInChI=1S/C21H22ClN3O/c1-21(2,3)12-8-9-13(14(22)10-12)19-18-17(11-23-20(18)26)24-15-6-4-5-7-16(15)25-19/h4-11,19,23-26H,1-3H3
InChIKeyMBYOBHHGFRETJG-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.93
Rot. Bonds1

About 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (PubChem CID 91445126) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.

Molecular Properties

Compound Name4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
PubChem CID91445126
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESCC(C)(C)c1ccc(C2Nc3ccccc3Nc3c[nH]c(O)c32)c(Cl)c1
InChIInChI=1S/C21H22ClN3O/c1-21(2,3)12-8-9-13(14(22)10-12)19-18-17(11-23-20(18)26)24-15-6-4-5-7-16(15)25-19/h4-11,19,23-26H,1-3H3
InChIKeyMBYOBHHGFRETJG-UHFFFAOYSA-N
XLogP5.93
TPSA60.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The IUPAC name of 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (CID 91445126) is 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.
What is the SMILES notation for 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The canonical SMILES for 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is CC(C)(C)c1ccc(C2Nc3ccccc3Nc3c[nH]c(O)c32)c(Cl)c1.
What is the InChIKey of 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The InChIKey is MBYOBHHGFRETJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-21(2,3)12-8-9-13(14(22)10-12)19-18-17(11-23-20(18)26)24-15-6-4-5-7-16(15)25-19/h4-11,19,23-26H,1-3H3.
What are the key properties of 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol has a molecular weight of 367.88 g/mol, XLogP of 5.93, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is sourced from PubChem (CID 91445126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).