(6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C29H28N4O4 — CID 11179470

IUPAC(6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C29H28N4O4/c1-35-26-16-22-25(30-18-20-6-4-13-33(20)29(22)34)17-27(26)37-15-5-14-36-21-11-9-19(10-12-21)28-31-23-7-2-3-8-24(23)32-28/h2-3,7-12,16-18,20H,4-6,13-15H2,1H3,(H,31,32)/t20-/m0/s1
InChIKeyHNOKABFAKQONPP-FQEVSTJZSA-N
MW496.57 g/mol
LogP5.41
Rot. Bonds8

About (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 11179470) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID11179470
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C29H28N4O4/c1-35-26-16-22-25(30-18-20-6-4-13-33(20)29(22)34)17-27(26)37-15-5-14-36-21-11-9-19(10-12-21)28-31-23-7-2-3-8-24(23)32-28/h2-3,7-12,16-18,20H,4-6,13-15H2,1H3,(H,31,32)/t20-/m0/s1
InChIKeyHNOKABFAKQONPP-FQEVSTJZSA-N
XLogP5.41
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 11179470) is (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is HNOKABFAKQONPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-35-26-16-22-25(30-18-20-6-4-13-33(20)29(22)34)17-27(26)37-15-5-14-36-21-11-9-19(10-12-21)28-31-23-7-2-3-8-24(23)32-28/h2-3,7-12,16-18,20H,4-6,13-15H2,1H3,(H,31,32)/t20-/m0/s1.
What are the key properties of (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 496.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 11179470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).