11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one

C27H30FN5O3 — CID 58744673

IUPAC11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
SMILESCN1CCN(C(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2ccccc2-3)CC1
InChIInChI=1S/C27H30FN5O3/c1-30-12-14-32(15-13-30)27(35)19-17-33-21-6-2-3-7-22(21)36-26-23(29-8-11-31-9-4-5-10-31)20(28)16-18(24(26)33)25(19)34/h2-3,6-7,16-17,29H,4-5,8-15H2,1H3
InChIKeyOROAVXLDNOGSGM-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.13
Rot. Bonds5

About 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one

11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one (PubChem CID 58744673) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one.

Molecular Properties

Compound Name11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
PubChem CID58744673
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
SMILESCN1CCN(C(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2ccccc2-3)CC1
InChIInChI=1S/C27H30FN5O3/c1-30-12-14-32(15-13-30)27(35)19-17-33-21-6-2-3-7-22(21)36-26-23(29-8-11-31-9-4-5-10-31)20(28)16-18(24(26)33)25(19)34/h2-3,6-7,16-17,29H,4-5,8-15H2,1H3
InChIKeyOROAVXLDNOGSGM-UHFFFAOYSA-N
XLogP3.13
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one with MolForge

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Related Compounds

18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one
CID 58744370
18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one
CID 58744740
11-fluoro-N-(2-morpholin-4-ylethyl)-10-(2-morpholin-4-ylethylamino)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
CID 58744844
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
15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-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-nonaene-19-carboxamide
CID 58744068
N-[4-(diaminomethylideneamino)butyl]-11-fluoro-10-[3-(4-methylpiperazin-1-yl)propylamino]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
CID 58744913
tert-butyl N-[[1-[15-fluoro-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-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-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 163719731
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
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
18-fluoro-17-(2-morpholin-4-ylethylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid
CID 58745074
11-fluoro-10-(4-methylpiperazin-1-yl)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one
CID 58743993
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

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one?
The IUPAC name of 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one (CID 58744673) is 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one.
What is the SMILES notation for 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one?
The canonical SMILES for 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one is CN1CCN(C(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2ccccc2-3)CC1.
What is the InChIKey of 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one?
The InChIKey is OROAVXLDNOGSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-30-12-14-32(15-13-30)27(35)19-17-33-21-6-2-3-7-22(21)36-26-23(29-8-11-31-9-4-5-10-31)20(28)16-18(24(26)33)25(19)34/h2-3,6-7,16-17,29H,4-5,8-15H2,1H3.
What are the key properties of 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one?
11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one has a molecular weight of 491.57 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one is sourced from PubChem (CID 58744673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).