19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide

C36H38FN5O5 — CID 71096132

IUPAC19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)-c1ccccc1CO2
InChIInChI=1S/C36H38FN5O5/c1-40-11-4-6-23(40)8-9-38-32-28(37)17-26-33-35(32)47-31-19-30-25(24-7-3-2-5-22(24)21-46-30)18-29(31)42(33)20-27(34(26)43)36(44)39-10-12-41-13-15-45-16-14-41/h2-3,5,7,17-20,23,38H,4,6,8-16,21H2,1H3,(H,39,44)
InChIKeyDMPKZVVRUIHSPM-UHFFFAOYSA-N
MW639.73 g/mol
LogP4.75
Rot. Bonds8

About 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide

19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide (PubChem CID 71096132) has the molecular formula C36H38FN5O5 and a molecular weight of 639.73 g/mol. Its IUPAC name is 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide.

Molecular Properties

Compound Name19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide
PubChem CID71096132
Molecular FormulaC36H38FN5O5
Molecular Weight639.73 g/mol
Exact Mass639.29
IUPAC Name19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)-c1ccccc1CO2
InChIInChI=1S/C36H38FN5O5/c1-40-11-4-6-23(40)8-9-38-32-28(37)17-26-33-35(32)47-31-19-30-25(24-7-3-2-5-22(24)21-46-30)18-29(31)42(33)20-27(34(26)43)36(44)39-10-12-41-13-15-45-16-14-41/h2-3,5,7,17-20,23,38H,4,6,8-16,21H2,1H3,(H,39,44)
InChIKeyDMPKZVVRUIHSPM-UHFFFAOYSA-N
XLogP4.75
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide?
The IUPAC name of 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide (CID 71096132) is 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide.
What is the SMILES notation for 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide?
The canonical SMILES for 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide is CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)-c1ccccc1CO2.
What is the InChIKey of 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide?
The InChIKey is DMPKZVVRUIHSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O5/c1-40-11-4-6-23(40)8-9-38-32-28(37)17-26-33-35(32)47-31-19-30-25(24-7-3-2-5-22(24)21-46-30)18-29(31)42(33)20-27(34(26)43)36(44)39-10-12-41-13-15-45-16-14-41/h2-3,5,7,17-20,23,38H,4,6,8-16,21H2,1H3,(H,39,44).
What are the key properties of 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide?
19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide has a molecular weight of 639.73 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide is sourced from PubChem (CID 71096132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).