15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C33H36FN5O4 — CID 11307792

IUPAC15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C33H36FN5O4/c1-37-11-4-7-23(37)8-9-36-33(41)25-20-39-27-17-21-5-2-3-6-22(21)18-28(27)43-32-29(26(34)19-24(30(32)39)31(25)40)35-10-12-38-13-15-42-16-14-38/h2-3,5-6,17-20,23,35H,4,7-16H2,1H3,(H,36,41)
InChIKeyPNNWDHBQZRKCFX-UHFFFAOYSA-N
MW585.68 g/mol
LogP4.35
Rot. Bonds8

About 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 11307792) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

Compound Name15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
PubChem CID11307792
Molecular FormulaC33H36FN5O4
Molecular Weight585.68 g/mol
Exact Mass585.28
IUPAC Name15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C33H36FN5O4/c1-37-11-4-7-23(37)8-9-36-33(41)25-20-39-27-17-21-5-2-3-6-22(21)18-28(27)43-32-29(26(34)19-24(30(32)39)31(25)40)35-10-12-38-13-15-42-16-14-38/h2-3,5-6,17-20,23,35H,4,7-16H2,1H3,(H,36,41)
InChIKeyPNNWDHBQZRKCFX-UHFFFAOYSA-N
XLogP4.35
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The IUPAC name of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 11307792) is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.
What is the SMILES notation for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The canonical SMILES for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is CN1CCCC1CCNC(=O)c1cn2c3c(c(NCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The InChIKey is PNNWDHBQZRKCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O4/c1-37-11-4-7-23(37)8-9-36-33(41)25-20-39-27-17-21-5-2-3-6-22(21)18-28(27)43-32-29(26(34)19-24(30(32)39)31(25)40)35-10-12-38-13-15-42-16-14-38/h2-3,5-6,17-20,23,35H,4,7-16H2,1H3,(H,36,41).
What are the key properties of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(2-morpholin-4-ylethylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 11307792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).