11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one

C33H34FN5O3S — CID 58744132

IUPAC11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
SMILESO=C(c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Sc1ccccc1-2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C33H34FN5O3S/c34-26-21-24-30-32(29(26)35-11-6-12-36-17-19-42-20-18-36)43-28-10-5-4-9-27(28)39(30)22-25(31(24)40)33(41)38-15-13-37(14-16-38)23-7-2-1-3-8-23/h1-5,7-10,21-22,35H,6,11-20H2
InChIKeyZTQHAHHXVUGEKK-UHFFFAOYSA-N
MW599.73 g/mol
LogP4.69
Rot. Bonds7

About 11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one

11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one (PubChem CID 58744132) has the molecular formula C33H34FN5O3S and a molecular weight of 599.73 g/mol. Its IUPAC name is 11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-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-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
PubChem CID58744132
Molecular FormulaC33H34FN5O3S
Molecular Weight599.73 g/mol
Exact Mass599.24
IUPAC Name11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
SMILESO=C(c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Sc1ccccc1-2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C33H34FN5O3S/c34-26-21-24-30-32(29(26)35-11-6-12-36-17-19-42-20-18-36)43-28-10-5-4-9-27(28)39(30)22-25(31(24)40)33(41)38-15-13-37(14-16-38)23-7-2-1-3-8-23/h1-5,7-10,21-22,35H,6,11-20H2
InChIKeyZTQHAHHXVUGEKK-UHFFFAOYSA-N
XLogP4.69
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-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

15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-thia-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid
CID 58816062
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
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-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
15-fluoro-14-(2-morpholin-4-ylethylamino)-N-(3-morpholin-4-ylpropyl)-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-nonaene-19-carboxamide
CID 58744505
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
N-[4-(diaminomethylideneamino)butyl]-15-fluoro-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 58744364
N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-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 58816053
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
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 11410837
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

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-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-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one (CID 58744132) is 11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-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-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-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-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one is O=C(c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Sc1ccccc1-2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one?
The InChIKey is ZTQHAHHXVUGEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O3S/c34-26-21-24-30-32(29(26)35-11-6-12-36-17-19-42-20-18-36)43-28-10-5-4-9-27(28)39(30)22-25(31(24)40)33(41)38-15-13-37(14-16-38)23-7-2-1-3-8-23/h1-5,7-10,21-22,35H,6,11-20H2.
What are the key properties of 11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one?
11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-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 599.73 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-10-(3-morpholin-4-ylpropylamino)-15-(4-phenylpiperazine-1-carbonyl)-8-thia-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 58744132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).