(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide

C25H28ClFN4O4 — CID 166869912

IUPAC(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide
SMILESC=CC(=O)N1CCN2Cc3c(C(=O)N(C)C(C)C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C25H28ClFN4O4/c1-5-19(33)31-10-9-30-12-16-22(25(34)29(4)14(2)3)28-23(20-17(27)7-6-8-18(20)32)21(26)24(16)35-13-15(30)11-31/h5-8,14-15,32H,1,9-13H2,2-4H3/t15-/m1/s1
InChIKeyIPSDCDITTRHVLM-OAHLLOKOSA-N
MW502.97 g/mol
LogP3.32
Rot. Bonds4

About (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide

(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide (PubChem CID 166869912) has the molecular formula C25H28ClFN4O4 and a molecular weight of 502.97 g/mol. Its IUPAC name is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide.

Molecular Properties

Compound Name(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide
PubChem CID166869912
Molecular FormulaC25H28ClFN4O4
Molecular Weight502.97 g/mol
Exact Mass502.18
IUPAC Name(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide
SMILESC=CC(=O)N1CCN2Cc3c(C(=O)N(C)C(C)C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C25H28ClFN4O4/c1-5-19(33)31-10-9-30-12-16-22(25(34)29(4)14(2)3)28-23(20-17(27)7-6-8-18(20)32)21(26)24(16)35-13-15(30)11-31/h5-8,14-15,32H,1,9-13H2,2-4H3/t15-/m1/s1
InChIKeyIPSDCDITTRHVLM-OAHLLOKOSA-N
XLogP3.32
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.97
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide?
The IUPAC name of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide (CID 166869912) is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide.
What is the SMILES notation for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide?
The canonical SMILES for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide is C=CC(=O)N1CCN2Cc3c(C(=O)N(C)C(C)C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide?
The InChIKey is IPSDCDITTRHVLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28ClFN4O4/c1-5-19(33)31-10-9-30-12-16-22(25(34)29(4)14(2)3)28-23(20-17(27)7-6-8-18(20)32)21(26)24(16)35-13-15(30)11-31/h5-8,14-15,32H,1,9-13H2,2-4H3/t15-/m1/s1.
What are the key properties of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide?
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide has a molecular weight of 502.97 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide is sourced from PubChem (CID 166869912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).