4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one

C27H26ClF4N5O2 — CID 123642487

IUPAC4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one
SMILESCC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1O
InChIInChI=1S/C27H26ClF4N5O2/c1-14-3-2-4-21(36-10-8-15(12-22(36)38)23-18(29)6-5-17(28)24(23)30)19-11-16(7-9-33-19)25-20(35-26(14)39)13-34-37(25)27(31)32/h5-7,9,11-14,21,26-27,35,39H,2-4,8,10H2,1H3
InChIKeySCKWUVSNYRUCPT-UHFFFAOYSA-N
MW563.98 g/mol
LogP6.18
Rot. Bonds3

About 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one

4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one (PubChem CID 123642487) has the molecular formula C27H26ClF4N5O2 and a molecular weight of 563.98 g/mol. Its IUPAC name is 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one
PubChem CID123642487
Molecular FormulaC27H26ClF4N5O2
Molecular Weight563.98 g/mol
Exact Mass563.17
IUPAC Name4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one
SMILESCC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1O
InChIInChI=1S/C27H26ClF4N5O2/c1-14-3-2-4-21(36-10-8-15(12-22(36)38)23-18(29)6-5-17(28)24(23)30)19-11-16(7-9-33-19)25-20(35-26(14)39)13-34-37(25)27(31)32/h5-7,9,11-14,21,26-27,35,39H,2-4,8,10H2,1H3
InChIKeySCKWUVSNYRUCPT-UHFFFAOYSA-N
XLogP6.18
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.98
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one?
The IUPAC name of 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one (CID 123642487) is 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one is CC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1O.
What is the InChIKey of 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one?
The InChIKey is SCKWUVSNYRUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF4N5O2/c1-14-3-2-4-21(36-10-8-15(12-22(36)38)23-18(29)6-5-17(28)24(23)30)19-11-16(7-9-33-19)25-20(35-26(14)39)13-34-37(25)27(31)32/h5-7,9,11-14,21,26-27,35,39H,2-4,8,10H2,1H3.
What are the key properties of 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one?
4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one has a molecular weight of 563.98 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 123642487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).