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

C37H34FN5O3 — CID 58743993

IUPAC11-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
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ccccc5)CC4)cn4c3c2Oc2ccc(-c3ccccc3)cc2-4)CC1
InChIInChI=1S/C37H34FN5O3/c1-39-14-16-41(17-15-39)34-30(38)23-28-33-36(34)46-32-13-12-26(25-8-4-2-5-9-25)22-31(32)43(33)24-29(35(28)44)37(45)42-20-18-40(19-21-42)27-10-6-3-7-11-27/h2-13,22-24H,14-21H2,1H3
InChIKeyVZAUFCGCGZTJRR-UHFFFAOYSA-N
MW615.71 g/mol
LogP5.62
Rot. Bonds4

About 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

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 (PubChem CID 58743993) has the molecular formula C37H34FN5O3 and a molecular weight of 615.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID58743993
Molecular FormulaC37H34FN5O3
Molecular Weight615.71 g/mol
Exact Mass615.26
IUPAC Name11-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
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ccccc5)CC4)cn4c3c2Oc2ccc(-c3ccccc3)cc2-4)CC1
InChIInChI=1S/C37H34FN5O3/c1-39-14-16-41(17-15-39)34-30(38)23-28-33-36(34)46-32-13-12-26(25-8-4-2-5-9-25)22-31(32)43(33)24-29(35(28)44)37(45)42-20-18-40(19-21-42)27-10-6-3-7-11-27/h2-13,22-24H,14-21H2,1H3
InChIKeyVZAUFCGCGZTJRR-UHFFFAOYSA-N
XLogP5.62
TPSA61.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid
CID 169431311
N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-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-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 69098172
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
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
tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
CID 58744665
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ccccc5)CC4)cn4c3c2Oc2ccc(-c3ccccc3)cc2-4)CC1.
What is the InChIKey of 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?
The InChIKey is VZAUFCGCGZTJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN5O3/c1-39-14-16-41(17-15-39)34-30(38)23-28-33-36(34)46-32-13-12-26(25-8-4-2-5-9-25)22-31(32)43(33)24-29(35(28)44)37(45)42-20-18-40(19-21-42)27-10-6-3-7-11-27/h2-13,22-24H,14-21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 615.71 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58743993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).