CID 161275104

C50H51BBrCl2F2N8O14P2S2 — CID 161275104

IUPAC—
SMILESCOc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1ccon1)CC2.COc1cc(Cl)cc(-c2cc(OC)c(-n3c4c(ccc3=O)CN(S(=O)(=O)Nc3ccon3)CC4)cc2F)c1.COc1cc(Cl)cc(O[B]O)c1.P.P
InChIInChI=1S/C25H22ClFN4O6S.C18H16BrFN4O5S.C7H7BClO3.2H3P/c1-35-18-10-16(9-17(26)11-18)19-12-23(36-2)22(13-20(19)27)31-21-5-7-30(14-15(21)3-4-25(31)32)38(33,34)29-24-6-8-37-28-24;1-28-16-8-12(19)13(20)9-15(16)24-14-4-6-23(10-11(14)2-3-18(24)25)30(26,27)22-17-5-7-29-21-17;1-11-6-2-5(9)3-7(4-6)12-8-10;;/h3-4,6,8-13H,5,7,14H2,1-2H3,(H,28,29);2-3,5,7-9H,4,6,10H2,1H3,(H,21,22);2-4,10H,1H3;2*1H3
InChIKeySUXIVTMJIWEMLM-UHFFFAOYSA-N
MW1313.70 g/mol
LogP7.84
Rot. Bonds15

About CID 161275104

CID 161275104 (PubChem CID 161275104) has the molecular formula C50H51BBrCl2F2N8O14P2S2 and a molecular weight of 1313.70 g/mol.

Molecular Properties

Compound NameCID 161275104
PubChem CID161275104
Molecular FormulaC50H51BBrCl2F2N8O14P2S2
Molecular Weight1313.70 g/mol
Exact Mass1311.11
IUPAC Name—
SMILESCOc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1ccon1)CC2.COc1cc(Cl)cc(-c2cc(OC)c(-n3c4c(ccc3=O)CN(S(=O)(=O)Nc3ccon3)CC4)cc2F)c1.COc1cc(Cl)cc(O[B]O)c1.P.P
InChIInChI=1S/C25H22ClFN4O6S.C18H16BrFN4O5S.C7H7BClO3.2H3P/c1-35-18-10-16(9-17(26)11-18)19-12-23(36-2)22(13-20(19)27)31-21-5-7-30(14-15(21)3-4-25(31)32)38(33,34)29-24-6-8-37-28-24;1-28-16-8-12(19)13(20)9-15(16)24-14-4-6-23(10-11(14)2-3-18(24)25)30(26,27)22-17-5-7-29-21-17;1-11-6-2-5(9)3-7(4-6)12-8-10;;/h3-4,6,8-13H,5,7,14H2,1-2H3,(H,28,29);2-3,5,7-9H,4,6,10H2,1H3,(H,21,22);2-4,10H,1H3;2*1H3
InChIKeySUXIVTMJIWEMLM-UHFFFAOYSA-N
XLogP7.84
TPSA261.26 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.70
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

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CID 157318842
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CID 159415866
1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134262087
1-[4-(3-chloro-4-methoxyphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134261929
1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-7-methyl-N-(1,2-oxazol-3-yl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134261901
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134262053
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(5-chloro-3-pyridinyl)boronic acid;bis(1-[4-(5-chloro-3-pyridinyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);phosphane
CID 159500030
1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134262112
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613
1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane
CID 158439405
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-5,6,7,8-tetrahydroquinolin-2-one;N-[(4-methoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)imidazole-1-sulfonamide
CID 161263462
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide
CID 145149280

Frequently Asked Questions

What is the IUPAC name of CID 161275104?
The IUPAC name of CID 161275104 (CID 161275104) is not available.
What is the SMILES notation for CID 161275104?
The canonical SMILES for CID 161275104 is COc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1ccon1)CC2.COc1cc(Cl)cc(-c2cc(OC)c(-n3c4c(ccc3=O)CN(S(=O)(=O)Nc3ccon3)CC4)cc2F)c1.COc1cc(Cl)cc(O[B]O)c1.P.P.
What is the InChIKey of CID 161275104?
The InChIKey is SUXIVTMJIWEMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O6S.C18H16BrFN4O5S.C7H7BClO3.2H3P/c1-35-18-10-16(9-17(26)11-18)19-12-23(36-2)22(13-20(19)27)31-21-5-7-30(14-15(21)3-4-25(31)32)38(33,34)29-24-6-8-37-28-24;1-28-16-8-12(19)13(20)9-15(16)24-14-4-6-23(10-11(14)2-3-18(24)25)30(26,27)22-17-5-7-29-21-17;1-11-6-2-5(9)3-7(4-6)12-8-10;;/h3-4,6,8-13H,5,7,14H2,1-2H3,(H,28,29);2-3,5,7-9H,4,6,10H2,1H3,(H,21,22);2-4,10H,1H3;2*1H3.
What are the key properties of CID 161275104?
CID 161275104 has a molecular weight of 1313.70 g/mol, XLogP of 7.84, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161275104 is sourced from PubChem (CID 161275104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).