15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one

C35H31FN4O5 — CID 58744507

IUPAC15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
SMILESCOc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2cc3ccccc3cc2-4)CC1
InChIInChI=1S/C35H31FN4O5/c1-43-29-9-5-4-8-27(29)37-10-12-38(13-11-37)32-26(36)20-24-31-34(32)45-30-19-23-7-3-2-6-22(23)18-28(30)40(31)21-25(33(24)41)35(42)39-14-16-44-17-15-39/h2-9,18-21H,10-17H2,1H3
InChIKeyRJJKVIHDGKZOFX-UHFFFAOYSA-N
MW606.65 g/mol
LogP5.20
Rot. Bonds4

About 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one

15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one (PubChem CID 58744507) has the molecular formula C35H31FN4O5 and a molecular weight of 606.65 g/mol. Its IUPAC name is 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one.

Molecular Properties

Compound Name15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
PubChem CID58744507
Molecular FormulaC35H31FN4O5
Molecular Weight606.65 g/mol
Exact Mass606.23
IUPAC Name15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
SMILESCOc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2cc3ccccc3cc2-4)CC1
InChIInChI=1S/C35H31FN4O5/c1-43-29-9-5-4-8-27(29)37-10-12-38(13-11-37)32-26(36)20-24-31-34(32)45-30-19-23-7-3-2-6-22(23)18-28(30)40(31)21-25(33(24)41)35(42)39-14-16-44-17-15-39/h2-9,18-21H,10-17H2,1H3
InChIKeyRJJKVIHDGKZOFX-UHFFFAOYSA-N
XLogP5.20
TPSA76.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one with MolForge

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Related Compounds

10-(3-aminopiperidin-1-yl)-11-fluoro-15-(morpholine-4-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
CID 142953531
14-(2-ethyl-5-methylimidazol-1-yl)-15-methyl-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaen-18-one
CID 59693602
14-(3-aminopyrrolidin-1-yl)-15-fluoro-19-[3-(methylamino)pyrrolidine-1-carbonyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
CID 58744061
tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
CID 58744560
14-(2-ethyl-5-methylimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-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-nonaen-18-one
CID 58744721
14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-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-nonaen-18-one
CID 58745044
15-(3-aminopyrrolidine-1-carbonyl)-11-fluoro-10-(4-propan-2-ylpiperidin-1-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
CID 58816063
14-(4-aminobutylamino)-15-fluoro-19-(morpholine-4-carbonyl)-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-nonaen-18-one
CID 58744334
ethane;11-fluoro-N-(2-morpholin-4-ylethyl)-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
CID 142953748
15-fluoro-N-(3-morpholin-4-ylpropyl)-14-(3-morpholin-4-ylpropylamino)-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 11192836
15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-19-(morpholine-4-carbonyl)-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-nonaen-18-one
CID 58744473
14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[(2R)-2-hydroxypropyl]-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 58745217

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
The IUPAC name of 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one (CID 58744507) is 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one.
What is the SMILES notation for 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
The canonical SMILES for 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one is COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2cc3ccccc3cc2-4)CC1.
What is the InChIKey of 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
The InChIKey is RJJKVIHDGKZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O5/c1-43-29-9-5-4-8-27(29)37-10-12-38(13-11-37)32-26(36)20-24-31-34(32)45-30-19-23-7-3-2-6-22(23)18-28(30)40(31)21-25(33(24)41)35(42)39-14-16-44-17-15-39/h2-9,18-21H,10-17H2,1H3.
What are the key properties of 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one has a molecular weight of 606.65 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-[4-(2-methoxyphenyl)piperazin-1-yl]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one is sourced from PubChem (CID 58744507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).