N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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

C32H36FN5O4 — CID 11296092

IUPACN-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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
SMILESCN(C)CCCCNC(=O)c1cn2c3c(c(NCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C32H36FN5O4/c1-36(2)11-6-5-9-35-32(40)24-20-38-26-17-21-7-3-4-8-22(21)18-27(26)42-31-28(25(33)19-23(29(31)38)30(24)39)34-10-12-37-13-15-41-16-14-37/h3-4,7-8,17-20,34H,5-6,9-16H2,1-2H3,(H,35,40)
InChIKeyZSQIMCVPGVQBOC-UHFFFAOYSA-N
MW573.67 g/mol
LogP4.20
Rot. Bonds10

About N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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

N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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 (PubChem CID 11296092) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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.

Molecular Properties

Compound NameN-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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
PubChem CID11296092
Molecular FormulaC32H36FN5O4
Molecular Weight573.67 g/mol
Exact Mass573.28
IUPAC NameN-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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
SMILESCN(C)CCCCNC(=O)c1cn2c3c(c(NCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C32H36FN5O4/c1-36(2)11-6-5-9-35-32(40)24-20-38-26-17-21-7-3-4-8-22(21)18-27(26)42-31-28(25(33)19-23(29(31)38)30(24)39)34-10-12-37-13-15-41-16-14-37/h3-4,7-8,17-20,34H,5-6,9-16H2,1-2H3,(H,35,40)
InChIKeyZSQIMCVPGVQBOC-UHFFFAOYSA-N
XLogP4.20
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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?
The IUPAC name of N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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 11296092) is N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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.
What is the SMILES notation for N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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?
The canonical SMILES for N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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 is CN(C)CCCCNC(=O)c1cn2c3c(c(NCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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?
The InChIKey is ZSQIMCVPGVQBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-36(2)11-6-5-9-35-32(40)24-20-38-26-17-21-7-3-4-8-22(21)18-27(26)42-31-28(25(33)19-23(29(31)38)30(24)39)34-10-12-37-13-15-41-16-14-37/h3-4,7-8,17-20,34H,5-6,9-16H2,1-2H3,(H,35,40).
What are the key properties of N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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?
N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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 has a molecular weight of 573.67 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-15-fluoro-14-(2-morpholin-4-ylethylamino)-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 is sourced from PubChem (CID 11296092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).