3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile

C32H32FN5O5 — CID 164688220

IUPAC3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
SMILESCOc1ccc2cc1OCCN(C(=O)c1cc(F)cc(C#N)c1)CCCNC(=O)[C@H]1CN(C(=O)Cc3cccnc3)C[C@H]21
InChIInChI=1S/C32H32FN5O5/c1-42-28-6-5-23-16-29(28)43-11-10-37(32(41)24-12-22(17-34)13-25(33)15-24)9-3-8-36-31(40)27-20-38(19-26(23)27)30(39)14-21-4-2-7-35-18-21/h2,4-7,12-13,15-16,18,26-27H,3,8-11,14,19-20H2,1H3,(H,36,40)/t26-,27+/m1/s1
InChIKeyBKTBPDJAQJBUMT-SXOMAYOGSA-N
MW585.64 g/mol
LogP2.93
Rot. Bonds4

About 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile

3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile (PubChem CID 164688220) has the molecular formula C32H32FN5O5 and a molecular weight of 585.64 g/mol. Its IUPAC name is 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
PubChem CID164688220
Molecular FormulaC32H32FN5O5
Molecular Weight585.64 g/mol
Exact Mass585.24
IUPAC Name3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
SMILESCOc1ccc2cc1OCCN(C(=O)c1cc(F)cc(C#N)c1)CCCNC(=O)[C@H]1CN(C(=O)Cc3cccnc3)C[C@H]21
InChIInChI=1S/C32H32FN5O5/c1-42-28-6-5-23-16-29(28)43-11-10-37(32(41)24-12-22(17-34)13-25(33)15-24)9-3-8-36-31(40)27-20-38(19-26(23)27)30(39)14-21-4-2-7-35-18-21/h2,4-7,12-13,15-16,18,26-27H,3,8-11,14,19-20H2,1H3,(H,36,40)/t26-,27+/m1/s1
InChIKeyBKTBPDJAQJBUMT-SXOMAYOGSA-N
XLogP2.93
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile (CID 164688220) is 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile is COc1ccc2cc1OCCN(C(=O)c1cc(F)cc(C#N)c1)CCCNC(=O)[C@H]1CN(C(=O)Cc3cccnc3)C[C@H]21.
What is the InChIKey of 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile?
The InChIKey is BKTBPDJAQJBUMT-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H32FN5O5/c1-42-28-6-5-23-16-29(28)43-11-10-37(32(41)24-12-22(17-34)13-25(33)15-24)9-3-8-36-31(40)27-20-38(19-26(23)27)30(39)14-21-4-2-7-35-18-21/h2,4-7,12-13,15-16,18,26-27H,3,8-11,14,19-20H2,1H3,(H,36,40)/t26-,27+/m1/s1.
What are the key properties of 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile?
3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile has a molecular weight of 585.64 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2S,6R)-17-methoxy-7-oxo-4-(2-pyridin-3-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile is sourced from PubChem (CID 164688220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).