8-amino-18-[(3S)-3-aminopyrrolidin-1-yl]-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

C26H20FN5O5 — CID 11179571

IUPAC8-amino-18-[(3S)-3-aminopyrrolidin-1-yl]-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
SMILESNc1ccc2[nH]c3cc4oc5c(N6CC[C@H](N)C6)c(F)cc6c(=O)c(C(=O)O)cn(c4cc3oc2c1)c56
InChIInChI=1S/C26H20FN5O5/c27-15-6-13-22-25(23(15)31-4-3-12(29)9-31)37-21-7-17-20(36-19-5-11(28)1-2-16(19)30-17)8-18(21)32(22)10-14(24(13)33)26(34)35/h1-2,5-8,10,12,30H,3-4,9,28-29H2,(H,34,35)/t12-/m0/s1
InChIKeyDQINHKMJPWQWPT-LBPRGKRZSA-N
MW501.47 g/mol
LogP3.95
Rot. Bonds2

About 8-amino-18-[(3S)-3-aminopyrrolidin-1-yl]-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-[(3S)-3-aminopyrrolidin-1-yl]-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 11179571) has the molecular formula C26H20FN5O5 and a molecular weight of 501.47 g/mol. Its IUPAC name is 8-amino-18-[(3S)-3-aminopyrrolidin-1-yl]-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-[(3S)-3-aminopyrrolidin-1-yl]-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 CID11179571
Molecular FormulaC26H20FN5O5
Molecular Weight501.47 g/mol
Exact Mass501.14
IUPAC Name8-amino-18-[(3S)-3-aminopyrrolidin-1-yl]-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
SMILESNc1ccc2[nH]c3cc4oc5c(N6CC[C@H](N)C6)c(F)cc6c(=O)c(C(=O)O)cn(c4cc3oc2c1)c56
InChIInChI=1S/C26H20FN5O5/c27-15-6-13-22-25(23(15)31-4-3-12(29)9-31)37-21-7-17-20(36-19-5-11(28)1-2-16(19)30-17)8-18(21)32(22)10-14(24(13)33)26(34)35/h1-2,5-8,10,12,30H,3-4,9,28-29H2,(H,34,35)/t12-/m0/s1
InChIKeyDQINHKMJPWQWPT-LBPRGKRZSA-N
XLogP3.95
TPSA156.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.95
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-18-[(3S)-3-aminopyrrolidin-1-yl]-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-[(3S)-3-aminopyrrolidin-1-yl]-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-[(3S)-3-aminopyrrolidin-1-yl]-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 11179571) is 8-amino-18-[(3S)-3-aminopyrrolidin-1-yl]-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-[(3S)-3-aminopyrrolidin-1-yl]-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-[(3S)-3-aminopyrrolidin-1-yl]-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 Nc1ccc2[nH]c3cc4oc5c(N6CC[C@H](N)C6)c(F)cc6c(=O)c(C(=O)O)cn(c4cc3oc2c1)c56.
What is the InChIKey of 8-amino-18-[(3S)-3-aminopyrrolidin-1-yl]-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 DQINHKMJPWQWPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H20FN5O5/c27-15-6-13-22-25(23(15)31-4-3-12(29)9-31)37-21-7-17-20(36-19-5-11(28)1-2-16(19)30-17)8-18(21)32(22)10-14(24(13)33)26(34)35/h1-2,5-8,10,12,30H,3-4,9,28-29H2,(H,34,35)/t12-/m0/s1.
What are the key properties of 8-amino-18-[(3S)-3-aminopyrrolidin-1-yl]-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-[(3S)-3-aminopyrrolidin-1-yl]-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 501.47 g/mol, XLogP of 3.95, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-18-[(3S)-3-aminopyrrolidin-1-yl]-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 11179571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).