8-amino-18-[4-(dimethylamino)butylamino]-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

C28H26FN5O5 — CID 11156841

IUPAC8-amino-18-[4-(dimethylamino)butylamino]-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)CCCCNc1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc(N)ccc6[nH]c5cc4oc1c23
InChIInChI=1S/C28H26FN5O5/c1-33(2)8-4-3-7-31-24-17(29)10-15-25-27(24)39-23-11-19-22(38-21-9-14(30)5-6-18(21)32-19)12-20(23)34(25)13-16(26(15)35)28(36)37/h5-6,9-13,31-32H,3-4,7-8,30H2,1-2H3,(H,36,37)
InChIKeyKYWBJCODGIFNKB-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.16
Rot. Bonds7

About 8-amino-18-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-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 11156841) has the molecular formula C28H26FN5O5 and a molecular weight of 531.54 g/mol. Its IUPAC name is 8-amino-18-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-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 CID11156841
Molecular FormulaC28H26FN5O5
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Name8-amino-18-[4-(dimethylamino)butylamino]-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)CCCCNc1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc(N)ccc6[nH]c5cc4oc1c23
InChIInChI=1S/C28H26FN5O5/c1-33(2)8-4-3-7-31-24-17(29)10-15-25-27(24)39-23-11-19-22(38-21-9-14(30)5-6-18(21)32-19)12-20(23)34(25)13-16(26(15)35)28(36)37/h5-6,9-13,31-32H,3-4,7-8,30H2,1-2H3,(H,36,37)
InChIKeyKYWBJCODGIFNKB-UHFFFAOYSA-N
XLogP5.16
TPSA142.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-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 11156841) is 8-amino-18-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-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)CCCCNc1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc(N)ccc6[nH]c5cc4oc1c23.
What is the InChIKey of 8-amino-18-[4-(dimethylamino)butylamino]-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 KYWBJCODGIFNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O5/c1-33(2)8-4-3-7-31-24-17(29)10-15-25-27(24)39-23-11-19-22(38-21-9-14(30)5-6-18(21)32-19)12-20(23)34(25)13-16(26(15)35)28(36)37/h5-6,9-13,31-32H,3-4,7-8,30H2,1-2H3,(H,36,37).
What are the key properties of 8-amino-18-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-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 531.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-18-[4-(dimethylamino)butylamino]-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 11156841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).