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

C16H18FN5O2 — CID 59789218

IUPAC1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea
SMILESNCCNC(=O)N/C=C1\CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C16H18FN5O2/c17-10-1-2-12-11(7-10)13-9(8-21-16(24)20-6-4-18)3-5-19-15(23)14(13)22-12/h1-2,7-8,22H,3-6,18H2,(H,19,23)(H2,20,21,24)/b9-8+
InChIKeyQQPZQAJYCUJGEW-CMDGGOBGSA-N
MW331.35 g/mol
LogP1.04
Rot. Bonds3

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

1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea (PubChem CID 59789218) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea
PubChem CID59789218
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea
SMILESNCCNC(=O)N/C=C1\CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C16H18FN5O2/c17-10-1-2-12-11(7-10)13-9(8-21-16(24)20-6-4-18)3-5-19-15(23)14(13)22-12/h1-2,7-8,22H,3-6,18H2,(H,19,23)(H2,20,21,24)/b9-8+
InChIKeyQQPZQAJYCUJGEW-CMDGGOBGSA-N
XLogP1.04
TPSA112.04 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea?
The IUPAC name of 1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea (CID 59789218) is 1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea is NCCNC(=O)N/C=C1\CCNC(=O)c2[nH]c3ccc(F)cc3c21.
What is the InChIKey of 1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea?
The InChIKey is QQPZQAJYCUJGEW-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18FN5O2/c17-10-1-2-12-11(7-10)13-9(8-21-16(24)20-6-4-18)3-5-19-15(23)14(13)22-12/h1-2,7-8,22H,3-6,18H2,(H,19,23)(H2,20,21,24)/b9-8+.
What are the key properties of 1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea?
1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea has a molecular weight of 331.35 g/mol, XLogP of 1.04, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea is sourced from PubChem (CID 59789218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).