ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate

C47H53FN4O7 — CID 163915814

IUPACethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate
SMILESCCOC(=O)C1=C2/C=C\CCCCCN(Cc3ccc(OC)cc3)C(=O)N3C[C@H](Oc4nc(-c5ccc(F)cc5)nc5c(C)c(OC)ccc45)C[C@H]3C(=O)CC[C@@H]1CC2
InChIInChI=1S/C47H53FN4O7/c1-5-58-46(54)42-32-11-9-7-6-8-10-26-51(28-31-12-21-36(56-3)22-13-31)47(55)52-29-37(27-39(52)40(53)24-18-33(42)15-14-32)59-45-38-23-25-41(57-4)30(2)43(38)49-44(50-45)34-16-19-35(48)20-17-34/h9,11-13,16-17,19-23,25,33,37,39H,5-8,10,14-15,18,24,26-29H2,1-4H3/b11-9-/t33-,37+,39-/m0/s1
InChIKeyQWDOTTVFJUCRIB-UNRUWLDMSA-N
MW804.96 g/mol
LogP8.95
Rot. Bonds9

About ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate

ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate (PubChem CID 163915814) has the molecular formula C47H53FN4O7 and a molecular weight of 804.96 g/mol. Its IUPAC name is ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate
PubChem CID163915814
Molecular FormulaC47H53FN4O7
Molecular Weight804.96 g/mol
Exact Mass804.39
IUPAC Nameethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate
SMILESCCOC(=O)C1=C2/C=C\CCCCCN(Cc3ccc(OC)cc3)C(=O)N3C[C@H](Oc4nc(-c5ccc(F)cc5)nc5c(C)c(OC)ccc45)C[C@H]3C(=O)CC[C@@H]1CC2
InChIInChI=1S/C47H53FN4O7/c1-5-58-46(54)42-32-11-9-7-6-8-10-26-51(28-31-12-21-36(56-3)22-13-31)47(55)52-29-37(27-39(52)40(53)24-18-33(42)15-14-32)59-45-38-23-25-41(57-4)30(2)43(38)49-44(50-45)34-16-19-35(48)20-17-34/h9,11-13,16-17,19-23,25,33,37,39H,5-8,10,14-15,18,24,26-29H2,1-4H3/b11-9-/t33-,37+,39-/m0/s1
InChIKeyQWDOTTVFJUCRIB-UNRUWLDMSA-N
XLogP8.95
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate with MolForge

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Related Compounds

18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
CID 173102896
ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
CID 173095906
(4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 173296849
ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 147590478
(7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 141253629
(1S,4R,6R,17R)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadecane-4-carboxylic acid
CID 163436663
ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 70320058
(1R,4R,6S,17R)-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 90730319
N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 66870829
(1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione
CID 143401524
(7Z)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 141253598
ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 66870909

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate?
The IUPAC name of ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate (CID 163915814) is ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate.
What is the SMILES notation for ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate?
The canonical SMILES for ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate is CCOC(=O)C1=C2/C=C\CCCCCN(Cc3ccc(OC)cc3)C(=O)N3C[C@H](Oc4nc(-c5ccc(F)cc5)nc5c(C)c(OC)ccc45)C[C@H]3C(=O)CC[C@@H]1CC2.
What is the InChIKey of ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate?
The InChIKey is QWDOTTVFJUCRIB-UNRUWLDMSA-N. The full InChI is InChI=1S/C47H53FN4O7/c1-5-58-46(54)42-32-11-9-7-6-8-10-26-51(28-31-12-21-36(56-3)22-13-31)47(55)52-29-37(27-39(52)40(53)24-18-33(42)15-14-32)59-45-38-23-25-41(57-4)30(2)43(38)49-44(50-45)34-16-19-35(48)20-17-34/h9,11-13,16-17,19-23,25,33,37,39H,5-8,10,14-15,18,24,26-29H2,1-4H3/b11-9-/t33-,37+,39-/m0/s1.
What are the key properties of ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate?
ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate has a molecular weight of 804.96 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,7R,17Z)-7-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-11-[(4-methoxyphenyl)methyl]-4,10-dioxo-9,11-diazatricyclo[17.2.1.05,9]docosa-17,19(22)-diene-22-carboxylate is sourced from PubChem (CID 163915814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).