(14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione

C32H29ClF2N4O3 — CID 90060483

IUPAC(14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc3c(cc2NC1=O)NC(=O)CC3
InChIInChI=1S/C32H29ClF2N4O3/c1-17-3-2-4-27(39-12-10-20(15-29(39)41)30-23(34)7-6-22(33)31(30)35)26-14-18(9-11-36-26)21-13-19-5-8-28(40)37-24(19)16-25(21)38-32(17)42/h6-7,9,11,13-17,27H,2-5,8,10,12H2,1H3,(H,37,40)(H,38,42)/t17-,27+/m1/s1
InChIKeyBPYVSZXRXGLXFP-CRYYWNKWSA-N
MW591.06 g/mol
LogP6.68
Rot. Bonds2

About (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione

(14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione (PubChem CID 90060483) has the molecular formula C32H29ClF2N4O3 and a molecular weight of 591.06 g/mol. Its IUPAC name is (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione.

Molecular Properties

Compound Name(14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione
PubChem CID90060483
Molecular FormulaC32H29ClF2N4O3
Molecular Weight591.06 g/mol
Exact Mass590.19
IUPAC Name(14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc3c(cc2NC1=O)NC(=O)CC3
InChIInChI=1S/C32H29ClF2N4O3/c1-17-3-2-4-27(39-12-10-20(15-29(39)41)30-23(34)7-6-22(33)31(30)35)26-14-18(9-11-36-26)21-13-19-5-8-28(40)37-24(19)16-25(21)38-32(17)42/h6-7,9,11,13-17,27H,2-5,8,10,12H2,1H3,(H,37,40)(H,38,42)/t17-,27+/m1/s1
InChIKeyBPYVSZXRXGLXFP-CRYYWNKWSA-N
XLogP6.68
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione?
The IUPAC name of (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione (CID 90060483) is (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione.
What is the SMILES notation for (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione?
The canonical SMILES for (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione is C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc3c(cc2NC1=O)NC(=O)CC3.
What is the InChIKey of (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione?
The InChIKey is BPYVSZXRXGLXFP-CRYYWNKWSA-N. The full InChI is InChI=1S/C32H29ClF2N4O3/c1-17-3-2-4-27(39-12-10-20(15-29(39)41)30-23(34)7-6-22(33)31(30)35)26-14-18(9-11-36-26)21-13-19-5-8-28(40)37-24(19)16-25(21)38-32(17)42/h6-7,9,11,13-17,27H,2-5,8,10,12H2,1H3,(H,37,40)(H,38,42)/t17-,27+/m1/s1.
What are the key properties of (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione?
(14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione has a molecular weight of 591.06 g/mol, XLogP of 6.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,18S)-18-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-14-methyl-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,9,19,21-hexaene-7,13-dione is sourced from PubChem (CID 90060483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).