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

C21H19N7O3 — CID 91903490

IUPACN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide
SMILESCc1nnnn1-c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)cc1
InChIInChI=1S/C21H19N7O3/c1-12-24-25-26-28(12)15-7-4-13(5-8-15)19(29)22-14-6-9-17-16(11-14)21(31)27-10-2-3-18(27)20(30)23-17/h4-9,11,18H,2-3,10H2,1H3,(H,22,29)(H,23,30)/t18-/m0/s1
InChIKeyCBDIKRVVJPXDPN-SFHVURJKSA-N
MW417.43 g/mol
LogP1.78
Rot. Bonds3

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

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide (PubChem CID 91903490) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 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]-4-(5-methyltetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide
PubChem CID91903490
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide
SMILESCc1nnnn1-c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)cc1
InChIInChI=1S/C21H19N7O3/c1-12-24-25-26-28(12)15-7-4-13(5-8-15)19(29)22-14-6-9-17-16(11-14)21(31)27-10-2-3-18(27)20(30)23-17/h4-9,11,18H,2-3,10H2,1H3,(H,22,29)(H,23,30)/t18-/m0/s1
InChIKeyCBDIKRVVJPXDPN-SFHVURJKSA-N
XLogP1.78
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(tetrazol-1-yl)benzamide
CID 71826615
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
CID 97045623
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide
CID 99871324
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99871151
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide
CID 97265303
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-2,4-dimethoxybenzamide
CID 71754457
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
(E)-3-(3,4-dimethoxyphenyl)-N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide
CID 71755023
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 97424959
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9297945

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]-4-(5-methyltetrazol-1-yl)benzamide?
The IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide (CID 91903490) is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide.
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]-4-(5-methyltetrazol-1-yl)benzamide?
The canonical SMILES for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide is Cc1nnnn1-c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)cc1.
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]-4-(5-methyltetrazol-1-yl)benzamide?
The InChIKey is CBDIKRVVJPXDPN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-12-24-25-26-28(12)15-7-4-13(5-8-15)19(29)22-14-6-9-17-16(11-14)21(31)27-10-2-3-18(27)20(30)23-17/h4-9,11,18H,2-3,10H2,1H3,(H,22,29)(H,23,30)/t18-/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]-4-(5-methyltetrazol-1-yl)benzamide?
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide has a molecular weight of 417.43 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-(5-methyltetrazol-1-yl)benzamide is sourced from PubChem (CID 91903490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).