(12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one

C22H26N2O3 — CID 70863616

IUPAC(12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCCCCOc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1CN2C
InChIInChI=1S/C22H26N2O3/c1-4-5-10-27-21-13-19-17(12-20(21)26-3)22(25)24-16(14-23(19)2)11-15-8-6-7-9-18(15)24/h6-9,12-13,16H,4-5,10-11,14H2,1-3H3/t16-/m0/s1
InChIKeyZHYFDANSNYJTHX-INIZCTEOSA-N
MW366.46 g/mol
LogP3.90
Rot. Bonds5

About (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 70863616) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID70863616
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCCCCOc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1CN2C
InChIInChI=1S/C22H26N2O3/c1-4-5-10-27-21-13-19-17(12-20(21)26-3)22(25)24-16(14-23(19)2)11-15-8-6-7-9-18(15)24/h6-9,12-13,16H,4-5,10-11,14H2,1-3H3/t16-/m0/s1
InChIKeyZHYFDANSNYJTHX-INIZCTEOSA-N
XLogP3.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one (CID 70863616) is (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one is CCCCOc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1CN2C.
What is the InChIKey of (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is ZHYFDANSNYJTHX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-5-10-27-21-13-19-17(12-20(21)26-3)22(25)24-16(14-23(19)2)11-15-8-6-7-9-18(15)24/h6-9,12-13,16H,4-5,10-11,14H2,1-3H3/t16-/m0/s1.
What are the key properties of (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 366.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 70863616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).