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

C30H29N3O4S — CID 45028353

IUPAC(6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1ccc(-c3nc4ccccc4s3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C30H29N3O4S/c1-35-26-17-23-25(31-19-21-7-6-14-33(21)30(23)34)18-27(26)37-16-5-4-15-36-22-12-10-20(11-13-22)29-32-24-8-2-3-9-28(24)38-29/h2-3,8-13,17-19,21H,4-7,14-16H2,1H3/t21-/m0/s1
InChIKeyHIEUCCMEZNTHRS-NRFANRHFSA-N
MW527.65 g/mol
LogP6.53
Rot. Bonds9

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

(6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 45028353) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID45028353
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name(6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1ccc(-c3nc4ccccc4s3)cc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C30H29N3O4S/c1-35-26-17-23-25(31-19-21-7-6-14-33(21)30(23)34)18-27(26)37-16-5-4-15-36-22-12-10-20(11-13-22)29-32-24-8-2-3-9-28(24)38-29/h2-3,8-13,17-19,21H,4-7,14-16H2,1H3/t21-/m0/s1
InChIKeyHIEUCCMEZNTHRS-NRFANRHFSA-N
XLogP6.53
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 45028353) is (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCOc1ccc(-c3nc4ccccc4s3)cc1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is HIEUCCMEZNTHRS-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-35-26-17-23-25(31-19-21-7-6-14-33(21)30(23)34)18-27(26)37-16-5-4-15-36-22-12-10-20(11-13-22)29-32-24-8-2-3-9-28(24)38-29/h2-3,8-13,17-19,21H,4-7,14-16H2,1H3/t21-/m0/s1.
What are the key properties of (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 527.65 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 45028353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).