N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

C19H18N4O3 — CID 53246690

IUPACN-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)ccn1
InChIInChI=1S/C19H18N4O3/c1-26-17-11-14(5-7-20-17)22-18(24)13-4-3-12-9-16-19(25)21-6-2-8-23(16)15(12)10-13/h3-5,7,9-11H,2,6,8H2,1H3,(H,21,25)(H,20,22,24)
InChIKeyIGJVUIUYHUKAST-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.43
Rot. Bonds3

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

N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 53246690) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID53246690
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)ccn1
InChIInChI=1S/C19H18N4O3/c1-26-17-11-14(5-7-20-17)22-18(24)13-4-3-12-9-16-19(25)21-6-2-8-23(16)15(12)10-13/h3-5,7,9-11H,2,6,8H2,1H3,(H,21,25)(H,20,22,24)
InChIKeyIGJVUIUYHUKAST-UHFFFAOYSA-N
XLogP2.43
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 53246690) is N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is COc1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)ccn1.
What is the InChIKey of N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is IGJVUIUYHUKAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-26-17-11-14(5-7-20-17)22-18(24)13-4-3-12-9-16-19(25)21-6-2-8-23(16)15(12)10-13/h3-5,7,9-11H,2,6,8H2,1H3,(H,21,25)(H,20,22,24).
What are the key properties of N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 53246690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).