1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

C16H15N5O2 — CID 57397731

IUPAC1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESO=C(Nc1cn[nH]c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C16H15N5O2/c22-15(20-12-8-18-19-9-12)11-3-2-10-6-14-16(23)17-4-1-5-21(14)13(10)7-11/h2-3,6-9H,1,4-5H2,(H,17,23)(H,18,19)(H,20,22)
InChIKeyULNZFQKAFXCYBO-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.75
Rot. Bonds2

About 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57397731) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57397731
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESO=C(Nc1cn[nH]c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C16H15N5O2/c22-15(20-12-8-18-19-9-12)11-3-2-10-6-14-16(23)17-4-1-5-21(14)13(10)7-11/h2-3,6-9H,1,4-5H2,(H,17,23)(H,18,19)(H,20,22)
InChIKeyULNZFQKAFXCYBO-UHFFFAOYSA-N
XLogP1.75
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57397731) is 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is O=C(Nc1cn[nH]c1)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is ULNZFQKAFXCYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c22-15(20-12-8-18-19-9-12)11-3-2-10-6-14-16(23)17-4-1-5-21(14)13(10)7-11/h2-3,6-9H,1,4-5H2,(H,17,23)(H,18,19)(H,20,22).
What are the key properties of 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57397731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).