N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C22H21N3O6 — CID 97046094

IUPACN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)cc2c1OCCO2
InChIInChI=1S/C22H21N3O6/c1-29-17-9-12(10-18-19(17)31-8-7-30-18)20(26)23-13-4-5-15-14(11-13)22(28)25-6-2-3-16(25)21(27)24-15/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyPUFXBRBUNLMIIP-INIZCTEOSA-N
MW423.43 g/mol
LogP2.28
Rot. Bonds3

About N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 97046094) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID97046094
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)cc2c1OCCO2
InChIInChI=1S/C22H21N3O6/c1-29-17-9-12(10-18-19(17)31-8-7-30-18)20(26)23-13-4-5-15-14(11-13)22(28)25-6-2-3-16(25)21(27)24-15/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyPUFXBRBUNLMIIP-INIZCTEOSA-N
XLogP2.28
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 97046094) is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)cc2c1OCCO2.
What is the InChIKey of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is PUFXBRBUNLMIIP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-29-17-9-12(10-18-19(17)31-8-7-30-18)20(26)23-13-4-5-15-14(11-13)22(28)25-6-2-3-16(25)21(27)24-15/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,23,26)(H,24,27)/t16-/m0/s1.
What are the key properties of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 423.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 97046094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).