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

C18H16N4O3 — CID 99871324

IUPACN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1ccccn1
InChIInChI=1S/C18H16N4O3/c23-16(14-4-1-2-8-19-14)20-11-6-7-13-12(10-11)18(25)22-9-3-5-15(22)17(24)21-13/h1-2,4,6-8,10,15H,3,5,9H2,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyYCHDUYWXRZSATO-OAHLLOKOSA-N
MW336.35 g/mol
LogP1.89
Rot. Bonds2

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

N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide (PubChem CID 99871324) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide
PubChem CID99871324
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1ccccn1
InChIInChI=1S/C18H16N4O3/c23-16(14-4-1-2-8-19-14)20-11-6-7-13-12(10-11)18(25)22-9-3-5-15(22)17(24)21-13/h1-2,4,6-8,10,15H,3,5,9H2,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyYCHDUYWXRZSATO-OAHLLOKOSA-N
XLogP1.89
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 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) is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide is O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1ccccn1.
What is the InChIKey of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide?
The InChIKey is YCHDUYWXRZSATO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-16(14-4-1-2-8-19-14)20-11-6-7-13-12(10-11)18(25)22-9-3-5-15(22)17(24)21-13/h1-2,4,6-8,10,15H,3,5,9H2,(H,20,23)(H,21,24)/t15-/m1/s1.
What are the key properties of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide?
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 99871324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).