methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate

C32H31BrClFN4O4 — CID 123830851

IUPACmethyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCCC(N1CCC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H31BrClFN4O4/c1-18-5-3-4-6-27(39-14-12-20(16-28(39)40)29-23(33)9-10-24(34)30(29)35)26-15-19(11-13-36-26)22-8-7-21(37-32(42)43-2)17-25(22)38-31(18)41/h7-11,13,15-18,27H,3-6,12,14H2,1-2H3,(H,37,42)(H,38,41)
InChIKeyHQABXMYJBGFHTL-UHFFFAOYSA-N
MW669.98 g/mol
LogP7.99
Rot. Bonds3

About methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate

methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate (PubChem CID 123830851) has the molecular formula C32H31BrClFN4O4 and a molecular weight of 669.98 g/mol. Its IUPAC name is methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
PubChem CID123830851
Molecular FormulaC32H31BrClFN4O4
Molecular Weight669.98 g/mol
Exact Mass668.12
IUPAC Namemethyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCCC(N1CCC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H31BrClFN4O4/c1-18-5-3-4-6-27(39-14-12-20(16-28(39)40)29-23(33)9-10-24(34)30(29)35)26-15-19(11-13-36-26)22-8-7-21(37-32(42)43-2)17-25(22)38-31(18)41/h7-11,13,15-18,27H,3-6,12,14H2,1-2H3,(H,37,42)(H,38,41)
InChIKeyHQABXMYJBGFHTL-UHFFFAOYSA-N
XLogP7.99
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.98
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate (CID 123830851) is methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCCC(N1CCC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
The InChIKey is HQABXMYJBGFHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrClFN4O4/c1-18-5-3-4-6-27(39-14-12-20(16-28(39)40)29-23(33)9-10-24(34)30(29)35)26-15-19(11-13-36-26)22-8-7-21(37-32(42)43-2)17-25(22)38-31(18)41/h7-11,13,15-18,27H,3-6,12,14H2,1-2H3,(H,37,42)(H,38,41).
What are the key properties of methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate has a molecular weight of 669.98 g/mol, XLogP of 7.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[15-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate is sourced from PubChem (CID 123830851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).