8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid

C24H17FN4O5 — CID 11775542

IUPAC8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid
SMILESCN(C)c1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc(N)ccc6[nH]c5cc4oc1c23
InChIInChI=1S/C24H17FN4O5/c1-28(2)21-13(25)6-11-20-23(21)34-19-7-15-18(33-17-5-10(26)3-4-14(17)27-15)8-16(19)29(20)9-12(22(11)30)24(31)32/h3-9,27H,26H2,1-2H3,(H,31,32)
InChIKeyREJMSMHPBRICMU-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.47
Rot. Bonds2

About 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid

8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid (PubChem CID 11775542) has the molecular formula C24H17FN4O5 and a molecular weight of 460.42 g/mol. Its IUPAC name is 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid.

Molecular Properties

Compound Name8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid
PubChem CID11775542
Molecular FormulaC24H17FN4O5
Molecular Weight460.42 g/mol
Exact Mass460.12
IUPAC Name8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid
SMILESCN(C)c1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc(N)ccc6[nH]c5cc4oc1c23
InChIInChI=1S/C24H17FN4O5/c1-28(2)21-13(25)6-11-20-23(21)34-19-7-15-18(33-17-5-10(26)3-4-14(17)27-15)8-16(19)29(20)9-12(22(11)30)24(31)32/h3-9,27H,26H2,1-2H3,(H,31,32)
InChIKeyREJMSMHPBRICMU-UHFFFAOYSA-N
XLogP4.47
TPSA130.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid?
The IUPAC name of 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid (CID 11775542) is 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid.
What is the SMILES notation for 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid?
The canonical SMILES for 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid is CN(C)c1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc(N)ccc6[nH]c5cc4oc1c23.
What is the InChIKey of 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid?
The InChIKey is REJMSMHPBRICMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O5/c1-28(2)21-13(25)6-11-20-23(21)34-19-7-15-18(33-17-5-10(26)3-4-14(17)27-15)8-16(19)29(20)9-12(22(11)30)24(31)32/h3-9,27H,26H2,1-2H3,(H,31,32).
What are the key properties of 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid?
8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid has a molecular weight of 460.42 g/mol, XLogP of 4.47, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-18-(dimethylamino)-19-fluoro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxylic acid is sourced from PubChem (CID 11775542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).