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

C27H24FN3O4S — CID 58816062

IUPAC15-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
SMILESO=C(O)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Sc1cc3ccccc3cc1-2
InChIInChI=1S/C27H24FN3O4S/c28-20-14-18-24-26(23(20)29-6-3-7-30-8-10-35-11-9-30)36-22-13-17-5-2-1-4-16(17)12-21(22)31(24)15-19(25(18)32)27(33)34/h1-2,4-5,12-15,29H,3,6-11H2,(H,33,34)
InChIKeyJKZZJUCYUKEZDK-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.58
Rot. Bonds6

About 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

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 (PubChem CID 58816062) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID58816062
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name15-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
SMILESO=C(O)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Sc1cc3ccccc3cc1-2
InChIInChI=1S/C27H24FN3O4S/c28-20-14-18-24-26(23(20)29-6-3-7-30-8-10-35-11-9-30)36-22-13-17-5-2-1-4-16(17)12-21(22)31(24)15-19(25(18)32)27(33)34/h1-2,4-5,12-15,29H,3,6-11H2,(H,33,34)
InChIKeyJKZZJUCYUKEZDK-UHFFFAOYSA-N
XLogP4.58
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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
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
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-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
CID 58744832
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-N-(2-morpholin-4-ylethyl)-14-(3-morpholin-4-ylpropanoylamino)-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 58744579
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Sc1cc3ccccc3cc1-2.
What is the InChIKey of 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?
The InChIKey is JKZZJUCYUKEZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c28-20-14-18-24-26(23(20)29-6-3-7-30-8-10-35-11-9-30)36-22-13-17-5-2-1-4-16(17)12-21(22)31(24)15-19(25(18)32)27(33)34/h1-2,4-5,12-15,29H,3,6-11H2,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 505.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58816062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).