6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide

C24H16ClF2N3O3 — CID 25216517

IUPAC6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1c(F)c(F)cc(Cl)c1C(N)=O
InChIInChI=1S/C24H16ClF2N3O3/c1-2-11-5-6-17-13(8-11)18-12-4-3-7-29-23(12)33-24(32)21(18)30(17)10-14-19(22(28)31)15(25)9-16(26)20(14)27/h3-9H,2,10H2,1H3,(H2,28,31)
InChIKeyNCUMEOJLMOXWJC-UHFFFAOYSA-N
MW467.86 g/mol
LogP4.94
Rot. Bonds4

About 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide

6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide (PubChem CID 25216517) has the molecular formula C24H16ClF2N3O3 and a molecular weight of 467.86 g/mol. Its IUPAC name is 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound Name6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide
PubChem CID25216517
Molecular FormulaC24H16ClF2N3O3
Molecular Weight467.86 g/mol
Exact Mass467.08
IUPAC Name6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1c(F)c(F)cc(Cl)c1C(N)=O
InChIInChI=1S/C24H16ClF2N3O3/c1-2-11-5-6-17-13(8-11)18-12-4-3-7-29-23(12)33-24(32)21(18)30(17)10-14-19(22(28)31)15(25)9-16(26)20(14)27/h3-9H,2,10H2,1H3,(H2,28,31)
InChIKeyNCUMEOJLMOXWJC-UHFFFAOYSA-N
XLogP4.94
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.86
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide?
The IUPAC name of 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide (CID 25216517) is 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide.
What is the SMILES notation for 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide?
The canonical SMILES for 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide is CCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1c(F)c(F)cc(Cl)c1C(N)=O.
What is the InChIKey of 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide?
The InChIKey is NCUMEOJLMOXWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2N3O3/c1-2-11-5-6-17-13(8-11)18-12-4-3-7-29-23(12)33-24(32)21(18)30(17)10-14-19(22(28)31)15(25)9-16(26)20(14)27/h3-9H,2,10H2,1H3,(H2,28,31).
What are the key properties of 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide?
6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide has a molecular weight of 467.86 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 25216517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).