14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid

C24H18FN3O4 — CID 10765128

IUPAC14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
SMILESNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2ccc3ccccc3c2-4)C1
InChIInChI=1S/C24H18FN3O4/c25-17-9-15-20-23(21(17)27-8-7-13(26)10-27)32-18-6-5-12-3-1-2-4-14(12)19(18)28(20)11-16(22(15)29)24(30)31/h1-6,9,11,13H,7-8,10,26H2,(H,30,31)
InChIKeyTXLRBFMVGQVAMM-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.62
Rot. Bonds2

About 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid

14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid (PubChem CID 10765128) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid.

Molecular Properties

Compound Name14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
PubChem CID10765128
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Name14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
SMILESNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2ccc3ccccc3c2-4)C1
InChIInChI=1S/C24H18FN3O4/c25-17-9-15-20-23(21(17)27-8-7-13(26)10-27)32-18-6-5-12-3-1-2-4-14(12)19(18)28(20)11-16(22(15)29)24(30)31/h1-6,9,11,13H,7-8,10,26H2,(H,30,31)
InChIKeyTXLRBFMVGQVAMM-UHFFFAOYSA-N
XLogP3.62
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid?
The IUPAC name of 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid (CID 10765128) is 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid.
What is the SMILES notation for 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid?
The canonical SMILES for 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid is NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2ccc3ccccc3c2-4)C1.
What is the InChIKey of 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid?
The InChIKey is TXLRBFMVGQVAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c25-17-9-15-20-23(21(17)27-8-7-13(26)10-27)32-18-6-5-12-3-1-2-4-14(12)19(18)28(20)11-16(22(15)29)24(30)31/h1-6,9,11,13H,7-8,10,26H2,(H,30,31).
What are the key properties of 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid?
14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid has a molecular weight of 431.42 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid is sourced from PubChem (CID 10765128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).