(10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide

C28H36FN7O3 — CID 177376501

IUPAC(10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCC(NC(=O)c3cnc4nc3Nc3ccc(F)c(c3)OC/C=C\CN4)CC2)CC1
InChIInChI=1S/C28H36FN7O3/c1-36-13-10-20(11-14-36)33-26(37)18-4-6-19(7-5-18)34-27(38)22-17-31-28-30-12-2-3-15-39-24-16-21(8-9-23(24)29)32-25(22)35-28/h2-3,8-9,16-20H,4-7,10-15H2,1H3,(H,33,37)(H,34,38)(H2,30,31,32,35)/b3-2-
InChIKeySSJIQTZEUSHBBQ-IHWYPQMZSA-N
MW537.64 g/mol
LogP3.22
Rot. Bonds4

About (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide

(10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide (PubChem CID 177376501) has the molecular formula C28H36FN7O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide.

Molecular Properties

Compound Name(10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide
PubChem CID177376501
Molecular FormulaC28H36FN7O3
Molecular Weight537.64 g/mol
Exact Mass537.29
IUPAC Name(10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCC(NC(=O)c3cnc4nc3Nc3ccc(F)c(c3)OC/C=C\CN4)CC2)CC1
InChIInChI=1S/C28H36FN7O3/c1-36-13-10-20(11-14-36)33-26(37)18-4-6-19(7-5-18)34-27(38)22-17-31-28-30-12-2-3-15-39-24-16-21(8-9-23(24)29)32-25(22)35-28/h2-3,8-9,16-20H,4-7,10-15H2,1H3,(H,33,37)(H,34,38)(H2,30,31,32,35)/b3-2-
InChIKeySSJIQTZEUSHBBQ-IHWYPQMZSA-N
XLogP3.22
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide?
The IUPAC name of (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide (CID 177376501) is (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide.
What is the SMILES notation for (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide?
The canonical SMILES for (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide is CN1CCC(NC(=O)C2CCC(NC(=O)c3cnc4nc3Nc3ccc(F)c(c3)OC/C=C\CN4)CC2)CC1.
What is the InChIKey of (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide?
The InChIKey is SSJIQTZEUSHBBQ-IHWYPQMZSA-N. The full InChI is InChI=1S/C28H36FN7O3/c1-36-13-10-20(11-14-36)33-26(37)18-4-6-19(7-5-18)34-27(38)22-17-31-28-30-12-2-3-15-39-24-16-21(8-9-23(24)29)32-25(22)35-28/h2-3,8-9,16-20H,4-7,10-15H2,1H3,(H,33,37)(H,34,38)(H2,30,31,32,35)/b3-2-.
What are the key properties of (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide?
(10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide is sourced from PubChem (CID 177376501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).