methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate

C32H30ClF2N3O4 — CID 162043164

About methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate

methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate (PubChem CID 162043164) has the molecular formula C32H30ClF2N3O4 and a molecular weight of 594.06 g/mol. Its IUPAC name is methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate
• PubChem CID: 162043164
• Molecular Formula: C32H30ClF2N3O4
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.19
• IUPAC Name: methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
• InChI: InChI=1S/C32H30ClF2N3O4/c1-42-30(41)16-19-7-8-22-20-11-13-36-26(17-20)27(5-3-2-4-6-28(39)37-25(22)15-19)38-14-12-21(18-29(38)40)31-24(34)10-9-23(33)32(31)35/h7-11,13,15,17-18,27H,2-6,12,14,16H2,1H3,(H,37,39)/t27-/m0/s1
• InChIKey: YXNVXAOVPPDRMF-MHZLTWQESA-N
• XLogP: 6.66
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate?

The IUPAC name of methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate (CID 162043164) is methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1.

What is the InChIKey of methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate?

The InChIKey is YXNVXAOVPPDRMF-MHZLTWQESA-N. The full InChI is InChI=1S/C32H30ClF2N3O4/c1-42-30(41)16-19-7-8-22-20-11-13-36-26(17-20)27(5-3-2-4-6-28(39)37-25(22)15-19)38-14-12-21(18-29(38)40)31-24(34)10-9-23(33)32(31)35/h7-11,13,15,17-18,27H,2-6,12,14,16H2,1H3,(H,37,39)/t27-/m0/s1.

What are the key properties of methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate?

methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate has a molecular weight of 594.06 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate is sourced from PubChem (CID 162043164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).