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

C21H19N5O3 — CID 71825962

IUPACN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)c2ccccc21
InChIInChI=1S/C21H19N5O3/c1-25-16-6-3-2-5-13(16)18(24-25)20(28)22-12-8-9-15-14(11-12)21(29)26-10-4-7-17(26)19(27)23-15/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,22,28)(H,23,27)/t17-/m0/s1
InChIKeyPOEVDRKBXNUWMZ-KRWDZBQOSA-N
MW389.42 g/mol
LogP2.38
Rot. Bonds2

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

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1-methylindazole-3-carboxamide (PubChem CID 71825962) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 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]-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1-methylindazole-3-carboxamide
PubChem CID71825962
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)c2ccccc21
InChIInChI=1S/C21H19N5O3/c1-25-16-6-3-2-5-13(16)18(24-25)20(28)22-12-8-9-15-14(11-12)21(29)26-10-4-7-17(26)19(27)23-15/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,22,28)(H,23,27)/t17-/m0/s1
InChIKeyPOEVDRKBXNUWMZ-KRWDZBQOSA-N
XLogP2.38
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1-methylindazole-3-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]-1-methylindazole-3-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]-1-methylindazole-3-carboxamide (CID 71825962) is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1-methylindazole-3-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]-1-methylindazole-3-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]-1-methylindazole-3-carboxamide is Cn1nc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)c2ccccc21.
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]-1-methylindazole-3-carboxamide?
The InChIKey is POEVDRKBXNUWMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-25-16-6-3-2-5-13(16)18(24-25)20(28)22-12-8-9-15-14(11-12)21(29)26-10-4-7-17(26)19(27)23-15/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,22,28)(H,23,27)/t17-/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]-1-methylindazole-3-carboxamide?
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1-methylindazole-3-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 71825962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).