15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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

C35H40FN5O3 — CID 58816064

IUPAC15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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
SMILESCC1(C)CC(NC(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC(C)(C)N1
InChIInChI=1S/C35H40FN5O3/c1-34(2)18-23(19-35(3,4)39-34)38-33(43)25-20-41-27-15-21-9-5-6-10-22(21)16-28(27)44-32-29(37-11-14-40-12-7-8-13-40)26(36)17-24(30(32)41)31(25)42/h5-6,9-10,15-17,20,23,37,39H,7-8,11-14,18-19H2,1-4H3,(H,38,43)
InChIKeyUQFJHSMUKMHDSW-UHFFFAOYSA-N
MW597.74 g/mol
LogP5.94
Rot. Bonds6

About 15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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 58816064) has the molecular formula C35H40FN5O3 and a molecular weight of 597.74 g/mol. Its IUPAC name is 15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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 CID58816064
Molecular FormulaC35H40FN5O3
Molecular Weight597.74 g/mol
Exact Mass597.31
IUPAC Name15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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
SMILESCC1(C)CC(NC(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC(C)(C)N1
InChIInChI=1S/C35H40FN5O3/c1-34(2)18-23(19-35(3,4)39-34)38-33(43)25-20-41-27-15-21-9-5-6-10-22(21)16-28(27)44-32-29(37-11-14-40-12-7-8-13-40)26(36)17-24(30(32)41)31(25)42/h5-6,9-10,15-17,20,23,37,39H,7-8,11-14,18-19H2,1-4H3,(H,38,43)
InChIKeyUQFJHSMUKMHDSW-UHFFFAOYSA-N
XLogP5.94
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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 58816064) is 15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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 CC1(C)CC(NC(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2cc4ccccc4cc2-3)CC(C)(C)N1.
What is the InChIKey of 15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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 UQFJHSMUKMHDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O3/c1-34(2)18-23(19-35(3,4)39-34)38-33(43)25-20-41-27-15-21-9-5-6-10-22(21)16-28(27)44-32-29(37-11-14-40-12-7-8-13-40)26(36)17-24(30(32)41)31(25)42/h5-6,9-10,15-17,20,23,37,39H,7-8,11-14,18-19H2,1-4H3,(H,38,43).
What are the key properties of 15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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 597.74 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-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 58816064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).