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

C20H17N7O3 — CID 71826615

IUPACN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(tetrazol-1-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H17N7O3/c28-18(12-3-6-14(7-4-12)27-11-21-24-25-27)22-13-5-8-16-15(10-13)20(30)26-9-1-2-17(26)19(29)23-16/h3-8,10-11,17H,1-2,9H2,(H,22,28)(H,23,29)/t17-/m0/s1
InChIKeyVGNHFEBCDUVHPL-KRWDZBQOSA-N
MW403.40 g/mol
LogP1.47
Rot. Bonds3

About 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

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 (PubChem CID 71826615) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 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-(tetrazol-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-(tetrazol-1-yl)benzamide
PubChem CID71826615
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(tetrazol-1-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H17N7O3/c28-18(12-3-6-14(7-4-12)27-11-21-24-25-27)22-13-5-8-16-15(10-13)20(30)26-9-1-2-17(26)19(29)23-16/h3-8,10-11,17H,1-2,9H2,(H,22,28)(H,23,29)/t17-/m0/s1
InChIKeyVGNHFEBCDUVHPL-KRWDZBQOSA-N
XLogP1.47
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(tetrazol-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-(tetrazol-1-yl)benzamide (CID 71826615) is 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.
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-(tetrazol-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-(tetrazol-1-yl)benzamide is O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1ccc(-n2cnnn2)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-(tetrazol-1-yl)benzamide?
The InChIKey is VGNHFEBCDUVHPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17N7O3/c28-18(12-3-6-14(7-4-12)27-11-21-24-25-27)22-13-5-8-16-15(10-13)20(30)26-9-1-2-17(26)19(29)23-16/h3-8,10-11,17H,1-2,9H2,(H,22,28)(H,23,29)/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]-4-(tetrazol-1-yl)benzamide?
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 has a molecular weight of 403.40 g/mol, XLogP of 1.47, 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-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 71826615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).