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

C18H22FN5O2 — CID 59789226

IUPAC1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea
SMILESCN(C)CCNC(=O)N/C=C1\CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C18H22FN5O2/c1-24(2)8-7-21-18(26)22-10-11-5-6-20-17(25)16-15(11)13-9-12(19)3-4-14(13)23-16/h3-4,9-10,23H,5-8H2,1-2H3,(H,20,25)(H2,21,22,26)/b11-10+
InChIKeyGXBUOGXEXSINAC-ZHACJKMWSA-N
MW359.41 g/mol
LogP1.64
Rot. Bonds4

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

1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea (PubChem CID 59789226) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea
PubChem CID59789226
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea
SMILESCN(C)CCNC(=O)N/C=C1\CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C18H22FN5O2/c1-24(2)8-7-21-18(26)22-10-11-5-6-20-17(25)16-15(11)13-9-12(19)3-4-14(13)23-16/h3-4,9-10,23H,5-8H2,1-2H3,(H,20,25)(H2,21,22,26)/b11-10+
InChIKeyGXBUOGXEXSINAC-ZHACJKMWSA-N
XLogP1.64
TPSA89.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea (CID 59789226) is 1-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea is CN(C)CCNC(=O)N/C=C1\CCNC(=O)c2[nH]c3ccc(F)cc3c21.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea?
The InChIKey is GXBUOGXEXSINAC-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-24(2)8-7-21-18(26)22-10-11-5-6-20-17(25)16-15(11)13-9-12(19)3-4-14(13)23-16/h3-4,9-10,23H,5-8H2,1-2H3,(H,20,25)(H2,21,22,26)/b11-10+.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea?
1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea has a molecular weight of 359.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(E)-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)methyl]urea is sourced from PubChem (CID 59789226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).