[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate

C24H24ClFN4O4 — CID 168982964

IUPAC[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3cc#cc(N)c3Cl)c(CN3CCNCC3)c2cc1F
InChIInChI=1S/C24H24ClFN4O4/c1-29(2)24(32)34-21-12-20-15(11-18(21)26)17(13-30-8-6-28-7-9-30)16(23(31)33-20)10-14-4-3-5-19(27)22(14)25/h4,11-12,28H,6-10,13,27H2,1-2H3
InChIKeyAYAJDHODGYTVDS-UHFFFAOYSA-N
MW486.93 g/mol
LogP2.82
Rot. Bonds5

About [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate

[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate (PubChem CID 168982964) has the molecular formula C24H24ClFN4O4 and a molecular weight of 486.93 g/mol. Its IUPAC name is [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
PubChem CID168982964
Molecular FormulaC24H24ClFN4O4
Molecular Weight486.93 g/mol
Exact Mass486.15
IUPAC Name[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3cc#cc(N)c3Cl)c(CN3CCNCC3)c2cc1F
InChIInChI=1S/C24H24ClFN4O4/c1-29(2)24(32)34-21-12-20-15(11-18(21)26)17(13-30-8-6-28-7-9-30)16(23(31)33-20)10-14-4-3-5-19(27)22(14)25/h4,11-12,28H,6-10,13,27H2,1-2H3
InChIKeyAYAJDHODGYTVDS-UHFFFAOYSA-N
XLogP2.82
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate (CID 168982964) is [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cc2oc(=O)c(Cc3cc#cc(N)c3Cl)c(CN3CCNCC3)c2cc1F.
What is the InChIKey of [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is AYAJDHODGYTVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O4/c1-29(2)24(32)34-21-12-20-15(11-18(21)26)17(13-30-8-6-28-7-9-30)16(23(31)33-20)10-14-4-3-5-19(27)22(14)25/h4,11-12,28H,6-10,13,27H2,1-2H3.
What are the key properties of [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate?
[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 486.93 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 168982964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).