(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

C34H37FN4O6 — CID 90730319

IUPAC(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
SMILESCOc1ccc2c(O[C@H]3CC4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1C
InChIInChI=1S/C34H37FN4O6/c1-19-27(44-3)14-13-24-28(19)36-29(20-9-11-22(35)12-10-20)37-31(24)45-23-16-25-26(17-23)32(41)39(2)15-7-5-4-6-8-21-18-34(21,33(42)43)38-30(25)40/h6,8-14,21,23,25-26H,4-5,7,15-18H2,1-3H3,(H,38,40)(H,42,43)/t21-,23-,25-,26?,34-/m1/s1
InChIKeyKKBDXRPQILGPFO-XUOAPAPMSA-N
MW616.69 g/mol
LogP4.68
Rot. Bonds5

About (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

(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 (PubChem CID 90730319) has the molecular formula C34H37FN4O6 and a molecular weight of 616.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90730319
Molecular FormulaC34H37FN4O6
Molecular Weight616.69 g/mol
Exact Mass616.27
IUPAC Name(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
SMILESCOc1ccc2c(O[C@H]3CC4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1C
InChIInChI=1S/C34H37FN4O6/c1-19-27(44-3)14-13-24-28(19)36-29(20-9-11-22(35)12-10-20)37-31(24)45-23-16-25-26(17-23)32(41)39(2)15-7-5-4-6-8-21-18-34(21,33(42)43)38-30(25)40/h6,8-14,21,23,25-26H,4-5,7,15-18H2,1-3H3,(H,38,40)(H,42,43)/t21-,23-,25-,26?,34-/m1/s1
InChIKeyKKBDXRPQILGPFO-XUOAPAPMSA-N
XLogP4.68
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.69
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(7Z)-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-carboxylic acid
CID 141253588
(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
(7E)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 66871963
(1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 91448977
(1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen
CID 143401664
ethyl (7Z)-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]octadec-7-ene-4-carboxylate
CID 141253630
17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 76674831
(1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 88896439
(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 (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 66871584

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(O[C@H]3CC4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1C.
What is the InChIKey of (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?
The InChIKey is KKBDXRPQILGPFO-XUOAPAPMSA-N. The full InChI is InChI=1S/C34H37FN4O6/c1-19-27(44-3)14-13-24-28(19)36-29(20-9-11-22(35)12-10-20)37-31(24)45-23-16-25-26(17-23)32(41)39(2)15-7-5-4-6-8-21-18-34(21,33(42)43)38-30(25)40/h6,8-14,21,23,25-26H,4-5,7,15-18H2,1-3H3,(H,38,40)(H,42,43)/t21-,23-,25-,26?,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 616.69 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90730319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).