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

C20H23FN4O2 — CID 91359660

IUPACN-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
SMILESN[C@H]1CCCC[C@H]1NC(=O)C=C1CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C20H23FN4O2/c21-12-5-6-15-13(10-12)18-11(7-8-23-20(27)19(18)25-15)9-17(26)24-16-4-2-1-3-14(16)22/h5-6,9-10,14,16,25H,1-4,7-8,22H2,(H,23,27)(H,24,26)/t14-,16+/m0/s1
InChIKeyCXSUBBZNBKCMRG-GOEBONIOSA-N
MW370.43 g/mol
LogP2.21
Rot. Bonds2

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

N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide (PubChem CID 91359660) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
PubChem CID91359660
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC NameN-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
SMILESN[C@H]1CCCC[C@H]1NC(=O)C=C1CCNC(=O)c2[nH]c3ccc(F)cc3c21
InChIInChI=1S/C20H23FN4O2/c21-12-5-6-15-13(10-12)18-11(7-8-23-20(27)19(18)25-15)9-17(26)24-16-4-2-1-3-14(16)22/h5-6,9-10,14,16,25H,1-4,7-8,22H2,(H,23,27)(H,24,26)/t14-,16+/m0/s1
InChIKeyCXSUBBZNBKCMRG-GOEBONIOSA-N
XLogP2.21
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.21
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-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The IUPAC name of N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide (CID 91359660) is N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide.
What is the SMILES notation for N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The canonical SMILES for N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide is N[C@H]1CCCC[C@H]1NC(=O)C=C1CCNC(=O)c2[nH]c3ccc(F)cc3c21.
What is the InChIKey of N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
The InChIKey is CXSUBBZNBKCMRG-GOEBONIOSA-N. The full InChI is InChI=1S/C20H23FN4O2/c21-12-5-6-15-13(10-12)18-11(7-8-23-20(27)19(18)25-15)9-17(26)24-16-4-2-1-3-14(16)22/h5-6,9-10,14,16,25H,1-4,7-8,22H2,(H,23,27)(H,24,26)/t14-,16+/m0/s1.
What are the key properties of N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide?
N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide has a molecular weight of 370.43 g/mol, XLogP of 2.21, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-aminocyclohexyl]-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide is sourced from PubChem (CID 91359660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).