(7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid

C24H21FN6O4 — CID 166652387

IUPAC(7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid
SMILESCOc1ncnc2ccc(C)c(-c3cc4c5c(ncnc5c3F)N3CCN(C(=O)O)C[C@H]3CO4)c12
InChIInChI=1S/C24H21FN6O4/c1-12-3-4-15-18(23(34-2)29-10-26-15)17(12)14-7-16-19-21(20(14)25)27-11-28-22(19)31-6-5-30(24(32)33)8-13(31)9-35-16/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,32,33)/t13-/m0/s1
InChIKeyYLDJNMCFLOGQLJ-ZDUSSCGKSA-N
MW476.47 g/mol
LogP3.26
Rot. Bonds2

About (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid

(7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid (PubChem CID 166652387) has the molecular formula C24H21FN6O4 and a molecular weight of 476.47 g/mol. Its IUPAC name is (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid
PubChem CID166652387
Molecular FormulaC24H21FN6O4
Molecular Weight476.47 g/mol
Exact Mass476.16
IUPAC Name(7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid
SMILESCOc1ncnc2ccc(C)c(-c3cc4c5c(ncnc5c3F)N3CCN(C(=O)O)C[C@H]3CO4)c12
InChIInChI=1S/C24H21FN6O4/c1-12-3-4-15-18(23(34-2)29-10-26-15)17(12)14-7-16-19-21(20(14)25)27-11-28-22(19)31-6-5-30(24(32)33)8-13(31)9-35-16/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,32,33)/t13-/m0/s1
InChIKeyYLDJNMCFLOGQLJ-ZDUSSCGKSA-N
XLogP3.26
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid?
The IUPAC name of (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid (CID 166652387) is (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid.
What is the SMILES notation for (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid?
The canonical SMILES for (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid is COc1ncnc2ccc(C)c(-c3cc4c5c(ncnc5c3F)N3CCN(C(=O)O)C[C@H]3CO4)c12.
What is the InChIKey of (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid?
The InChIKey is YLDJNMCFLOGQLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21FN6O4/c1-12-3-4-15-18(23(34-2)29-10-26-15)17(12)14-7-16-19-21(20(14)25)27-11-28-22(19)31-6-5-30(24(32)33)8-13(31)9-35-16/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,32,33)/t13-/m0/s1.
What are the key properties of (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid?
(7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid has a molecular weight of 476.47 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid is sourced from PubChem (CID 166652387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).