7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H27FN8O3S — CID 70988155

IUPAC7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(N2C(=O)Nc3c(C(=O)Nc4ccc(NCCCN5CCOCC5)nc4)sc4ncnc2c34)ccc1F
InChIInChI=1S/C27H27FN8O3S/c1-16-13-18(4-5-19(16)28)36-24-21-22(34-27(36)38)23(40-26(21)32-15-31-24)25(37)33-17-3-6-20(30-14-17)29-7-2-8-35-9-11-39-12-10-35/h3-6,13-15H,2,7-12H2,1H3,(H,29,30)(H,33,37)(H,34,38)
InChIKeyKDJPHQJZXVKBIE-UHFFFAOYSA-N
MW562.63 g/mol
LogP4.60
Rot. Bonds8

About 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 70988155) has the molecular formula C27H27FN8O3S and a molecular weight of 562.63 g/mol. Its IUPAC name is 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID70988155
Molecular FormulaC27H27FN8O3S
Molecular Weight562.63 g/mol
Exact Mass562.19
IUPAC Name7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(N2C(=O)Nc3c(C(=O)Nc4ccc(NCCCN5CCOCC5)nc4)sc4ncnc2c34)ccc1F
InChIInChI=1S/C27H27FN8O3S/c1-16-13-18(4-5-19(16)28)36-24-21-22(34-27(36)38)23(40-26(21)32-15-31-24)25(37)33-17-3-6-20(30-14-17)29-7-2-8-35-9-11-39-12-10-35/h3-6,13-15H,2,7-12H2,1H3,(H,29,30)(H,33,37)(H,34,38)
InChIKeyKDJPHQJZXVKBIE-UHFFFAOYSA-N
XLogP4.60
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 70988155) is 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(N2C(=O)Nc3c(C(=O)Nc4ccc(NCCCN5CCOCC5)nc4)sc4ncnc2c34)ccc1F.
What is the InChIKey of 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is KDJPHQJZXVKBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O3S/c1-16-13-18(4-5-19(16)28)36-24-21-22(34-27(36)38)23(40-26(21)32-15-31-24)25(37)33-17-3-6-20(30-14-17)29-7-2-8-35-9-11-39-12-10-35/h3-6,13-15H,2,7-12H2,1H3,(H,29,30)(H,33,37)(H,34,38).
What are the key properties of 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-methylphenyl)-N-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 70988155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).