N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide

C16H17FN4O2 — CID 68638151

IUPACN-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
SMILESNCCNC(=O)C=C1CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C16H17FN4O2/c17-10-1-2-12-11(8-10)14-9(7-13(22)19-6-4-18)3-5-20-16(23)15(14)21-12/h1-2,7-8,21H,3-6,18H2,(H,19,22)(H,20,23)
InChIKeyJHAQWAMQPPHSMZ-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.90
Rot. Bonds3

About N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide

N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide (PubChem CID 68638151) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
PubChem CID68638151
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC NameN-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
SMILESNCCNC(=O)C=C1CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C16H17FN4O2/c17-10-1-2-12-11(8-10)14-9(7-13(22)19-6-4-18)3-5-20-16(23)15(14)21-12/h1-2,7-8,21H,3-6,18H2,(H,19,22)(H,20,23)
InChIKeyJHAQWAMQPPHSMZ-UHFFFAOYSA-N
XLogP0.90
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The IUPAC name of N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide (CID 68638151) is N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide is NCCNC(=O)C=C1CCNC(=O)c2[nH]c3ccc(F)cc3c21.
What is the InChIKey of N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The InChIKey is JHAQWAMQPPHSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-10-1-2-12-11(8-10)14-9(7-13(22)19-6-4-18)3-5-20-16(23)15(14)21-12/h1-2,7-8,21H,3-6,18H2,(H,19,22)(H,20,23).
What are the key properties of N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide has a molecular weight of 316.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide is sourced from PubChem (CID 68638151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).