methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate

C19H21FN4O3 — CID 123447225

IUPACmethyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate
SMILESCO/C(C=C(N)C(C)F)=N\C(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C19H21FN4O3/c1-11(20)14(21)10-17(27-2)23-18(25)13-5-4-12-8-16-19(26)22-6-3-7-24(16)15(12)9-13/h4-5,8-11H,3,6-7,21H2,1-2H3,(H,22,26)/b14-10?,23-17-
InChIKeyGYKFTNKHWRSMQG-NGIRCKCNSA-N
MW372.40 g/mol
LogP2.16
Rot. Bonds3

About methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate

methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate (PubChem CID 123447225) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate.

Molecular Properties

Compound Namemethyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate
PubChem CID123447225
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Namemethyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate
SMILESCO/C(C=C(N)C(C)F)=N\C(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C19H21FN4O3/c1-11(20)14(21)10-17(27-2)23-18(25)13-5-4-12-8-16-19(26)22-6-3-7-24(16)15(12)9-13/h4-5,8-11H,3,6-7,21H2,1-2H3,(H,22,26)/b14-10?,23-17-
InChIKeyGYKFTNKHWRSMQG-NGIRCKCNSA-N
XLogP2.16
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate?
The IUPAC name of methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate (CID 123447225) is methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate.
What is the SMILES notation for methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate?
The canonical SMILES for methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate is CO/C(C=C(N)C(C)F)=N\C(=O)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate?
The InChIKey is GYKFTNKHWRSMQG-NGIRCKCNSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-11(20)14(21)10-17(27-2)23-18(25)13-5-4-12-8-16-19(26)22-6-3-7-24(16)15(12)9-13/h4-5,8-11H,3,6-7,21H2,1-2H3,(H,22,26)/b14-10?,23-17-.
What are the key properties of methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate?
methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate has a molecular weight of 372.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate is sourced from PubChem (CID 123447225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).