N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide

C36H40ClFN4O7 — CID 172666346

IUPACN-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide
SMILESCOc1ccc2cc1-c1cc3c(c(c1)OCCCCN(C(=O)c1c(F)ccc(C)c1Cl)CCCNC2=O)OCCN(C(=O)CNC(C)=O)C3
InChIInChI=1S/C36H40ClFN4O7/c1-22-7-9-28(38)32(33(22)37)36(46)41-12-4-5-15-48-30-19-25(27-18-24(8-10-29(27)47-3)35(45)39-11-6-13-41)17-26-21-42(14-16-49-34(26)30)31(44)20-40-23(2)43/h7-10,17-19H,4-6,11-16,20-21H2,1-3H3,(H,39,45)(H,40,43)
InChIKeyNVBZSXXMDROWPK-UHFFFAOYSA-N
MW695.19 g/mol
LogP4.76
Rot. Bonds4

About N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide

N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide (PubChem CID 172666346) has the molecular formula C36H40ClFN4O7 and a molecular weight of 695.19 g/mol. Its IUPAC name is N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide
PubChem CID172666346
Molecular FormulaC36H40ClFN4O7
Molecular Weight695.19 g/mol
Exact Mass694.26
IUPAC NameN-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide
SMILESCOc1ccc2cc1-c1cc3c(c(c1)OCCCCN(C(=O)c1c(F)ccc(C)c1Cl)CCCNC2=O)OCCN(C(=O)CNC(C)=O)C3
InChIInChI=1S/C36H40ClFN4O7/c1-22-7-9-28(38)32(33(22)37)36(46)41-12-4-5-15-48-30-19-25(27-18-24(8-10-29(27)47-3)35(45)39-11-6-13-41)17-26-21-42(14-16-49-34(26)30)31(44)20-40-23(2)43/h7-10,17-19H,4-6,11-16,20-21H2,1-3H3,(H,39,45)(H,40,43)
InChIKeyNVBZSXXMDROWPK-UHFFFAOYSA-N
XLogP4.76
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.19
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide with MolForge

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Related Compounds

3-methoxy-12-(1-methylimidazole-4-carbonyl)-23-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172661587
23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
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3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
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23-(furan-2-carbonyl)-3-methoxy-13-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
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1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
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5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one
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(10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
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(4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
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(4R)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
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1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-fluorophenyl)butane-1,4-dione
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(4R)-17-chloro-8-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066030

Frequently Asked Questions

What is the IUPAC name of N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide (CID 172666346) is N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide is COc1ccc2cc1-c1cc3c(c(c1)OCCCCN(C(=O)c1c(F)ccc(C)c1Cl)CCCNC2=O)OCCN(C(=O)CNC(C)=O)C3.
What is the InChIKey of N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide?
The InChIKey is NVBZSXXMDROWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClFN4O7/c1-22-7-9-28(38)32(33(22)37)36(46)41-12-4-5-15-48-30-19-25(27-18-24(8-10-29(27)47-3)35(45)39-11-6-13-41)17-26-21-42(14-16-49-34(26)30)31(44)20-40-23(2)43/h7-10,17-19H,4-6,11-16,20-21H2,1-3H3,(H,39,45)(H,40,43).
What are the key properties of N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide?
N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide has a molecular weight of 695.19 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 172666346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).