methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate

C33H31BrClFN4O4 — CID 135256208

IUPACmethyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(NCCC(=O)c1c(Br)ccc(Cl)c1F)c1cc-2c2ccccc2n1
InChIInChI=1S/C33H31BrClFN4O4/c1-18-6-5-9-26(37-15-14-29(41)30-23(34)12-13-24(35)31(30)36)28-17-22(20-7-3-4-8-25(20)39-28)21-11-10-19(38-33(43)44-2)16-27(21)40-32(18)42/h3-4,7-8,10-13,16-18,26,37H,5-6,9,14-15H2,1-2H3,(H,38,43)(H,40,42)
InChIKeyLYHQTEMSDQEGEA-UHFFFAOYSA-N
MW681.99 g/mol
LogP8.30
Rot. Bonds6

About methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate

methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate (PubChem CID 135256208) has the molecular formula C33H31BrClFN4O4 and a molecular weight of 681.99 g/mol. Its IUPAC name is methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate
PubChem CID135256208
Molecular FormulaC33H31BrClFN4O4
Molecular Weight681.99 g/mol
Exact Mass680.12
IUPAC Namemethyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(NCCC(=O)c1c(Br)ccc(Cl)c1F)c1cc-2c2ccccc2n1
InChIInChI=1S/C33H31BrClFN4O4/c1-18-6-5-9-26(37-15-14-29(41)30-23(34)12-13-24(35)31(30)36)28-17-22(20-7-3-4-8-25(20)39-28)21-11-10-19(38-33(43)44-2)16-27(21)40-32(18)42/h3-4,7-8,10-13,16-18,26,37H,5-6,9,14-15H2,1-2H3,(H,38,43)(H,40,42)
InChIKeyLYHQTEMSDQEGEA-UHFFFAOYSA-N
XLogP8.30
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.99
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate?
The IUPAC name of methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate (CID 135256208) is methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate?
The canonical SMILES for methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(NCCC(=O)c1c(Br)ccc(Cl)c1F)c1cc-2c2ccccc2n1.
What is the InChIKey of methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate?
The InChIKey is LYHQTEMSDQEGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrClFN4O4/c1-18-6-5-9-26(37-15-14-29(41)30-23(34)12-13-24(35)31(30)36)28-17-22(20-7-3-4-8-25(20)39-28)21-11-10-19(38-33(43)44-2)16-27(21)40-32(18)42/h3-4,7-8,10-13,16-18,26,37H,5-6,9,14-15H2,1-2H3,(H,38,43)(H,40,42).
What are the key properties of methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate?
methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate has a molecular weight of 681.99 g/mol, XLogP of 8.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17,19,21-octaen-5-yl]carbamate is sourced from PubChem (CID 135256208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).