(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one

C32H29ClF2N4O2 — CID 90060409

IUPAC(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one
SMILESCc1cc2cc3c(cc2[nH]1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O)c1cc-3ccn1
InChIInChI=1S/C32H29ClF2N4O2/c1-17-4-3-5-28(39-11-9-20(15-29(39)40)30-24(34)7-6-23(33)31(30)35)27-14-19(8-10-36-27)22-13-21-12-18(2)37-25(21)16-26(22)38-32(17)41/h6-8,10,12-17,28,37H,3-5,9,11H2,1-2H3,(H,38,41)/t17-,28+/m1/s1
InChIKeyBYJKGDLDKOUHHL-UULLZXFKSA-N
MW575.06 g/mol
LogP7.59
Rot. Bonds2

About (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one

(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one (PubChem CID 90060409) has the molecular formula C32H29ClF2N4O2 and a molecular weight of 575.06 g/mol. Its IUPAC name is (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one.

Molecular Properties

Compound Name(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one
PubChem CID90060409
Molecular FormulaC32H29ClF2N4O2
Molecular Weight575.06 g/mol
Exact Mass574.19
IUPAC Name(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one
SMILESCc1cc2cc3c(cc2[nH]1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O)c1cc-3ccn1
InChIInChI=1S/C32H29ClF2N4O2/c1-17-4-3-5-28(39-11-9-20(15-29(39)40)30-24(34)7-6-23(33)31(30)35)27-14-19(8-10-36-27)22-13-21-12-18(2)37-25(21)16-26(22)38-32(17)41/h6-8,10,12-17,28,37H,3-5,9,11H2,1-2H3,(H,38,41)/t17-,28+/m1/s1
InChIKeyBYJKGDLDKOUHHL-UULLZXFKSA-N
XLogP7.59
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one?
The IUPAC name of (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one (CID 90060409) is (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one.
What is the SMILES notation for (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one?
The canonical SMILES for (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one is Cc1cc2cc3c(cc2[nH]1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O)c1cc-3ccn1.
What is the InChIKey of (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one?
The InChIKey is BYJKGDLDKOUHHL-UULLZXFKSA-N. The full InChI is InChI=1S/C32H29ClF2N4O2/c1-17-4-3-5-28(39-11-9-20(15-29(39)40)30-24(34)7-6-23(33)31(30)35)27-14-19(8-10-36-27)22-13-21-12-18(2)37-25(21)16-26(22)38-32(17)41/h6-8,10,12-17,28,37H,3-5,9,11H2,1-2H3,(H,38,41)/t17-,28+/m1/s1.
What are the key properties of (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one?
(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one has a molecular weight of 575.06 g/mol, XLogP of 7.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one is sourced from PubChem (CID 90060409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).