8-amino-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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

C29H26FN5O5 — CID 11180290

IUPAC8-amino-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc(N)ccc6[nH]c5cc4oc1c23
InChIInChI=1S/C29H26FN5O5/c1-34-8-2-3-15(34)6-7-32-25-18(30)10-16-26-28(25)40-24-11-20-23(39-22-9-14(31)4-5-19(22)33-20)12-21(24)35(26)13-17(27(16)36)29(37)38/h4-5,9-13,15,32-33H,2-3,6-8,31H2,1H3,(H,37,38)
InChIKeyKEZVKBMYEXQXRK-UHFFFAOYSA-N
MW543.56 g/mol
LogP5.30
Rot. Bonds5

About 8-amino-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 11180290) has the molecular formula C29H26FN5O5 and a molecular weight of 543.56 g/mol. Its IUPAC name is 8-amino-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 CID11180290
Molecular FormulaC29H26FN5O5
Molecular Weight543.56 g/mol
Exact Mass543.19
IUPAC Name8-amino-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc(N)ccc6[nH]c5cc4oc1c23
InChIInChI=1S/C29H26FN5O5/c1-34-8-2-3-15(34)6-7-32-25-18(30)10-16-26-28(25)40-24-11-20-23(39-22-9-14(31)4-5-19(22)33-20)12-21(24)35(26)13-17(27(16)36)29(37)38/h4-5,9-13,15,32-33H,2-3,6-8,31H2,1H3,(H,37,38)
InChIKeyKEZVKBMYEXQXRK-UHFFFAOYSA-N
XLogP5.30
TPSA142.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 11180290) is 8-amino-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5oc6cc(N)ccc6[nH]c5cc4oc1c23.
What is the InChIKey of 8-amino-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 KEZVKBMYEXQXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O5/c1-34-8-2-3-15(34)6-7-32-25-18(30)10-16-26-28(25)40-24-11-20-23(39-22-9-14(31)4-5-19(22)33-20)12-21(24)35(26)13-17(27(16)36)29(37)38/h4-5,9-13,15,32-33H,2-3,6-8,31H2,1H3,(H,37,38).
What are the key properties of 8-amino-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 543.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 11180290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).