(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C27H23F2N3O2 — CID 118510725

IUPAC(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc2cc([C@H]3[C@@H](C(=O)Nc4ccc(-c5ccccc5F)c(F)c4)[C@H]4CC[C@@H]3O4)ccc2n1
InChIInChI=1S/C27H23F2N3O2/c1-32-14-16-12-15(6-9-22(16)31-32)25-23-10-11-24(34-23)26(25)27(33)30-17-7-8-19(21(29)13-17)18-4-2-3-5-20(18)28/h2-9,12-14,23-26H,10-11H2,1H3,(H,30,33)/t23-,24+,25+,26-/m0/s1
InChIKeyOZXSVCPNECNUNQ-QUMGSSFMSA-N
MW459.50 g/mol
LogP5.42
Rot. Bonds4

About (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510725) has the molecular formula C27H23F2N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510725
Molecular FormulaC27H23F2N3O2
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc2cc([C@H]3[C@@H](C(=O)Nc4ccc(-c5ccccc5F)c(F)c4)[C@H]4CC[C@@H]3O4)ccc2n1
InChIInChI=1S/C27H23F2N3O2/c1-32-14-16-12-15(6-9-22(16)31-32)25-23-10-11-24(34-23)26(25)27(33)30-17-7-8-19(21(29)13-17)18-4-2-3-5-20(18)28/h2-9,12-14,23-26H,10-11H2,1H3,(H,30,33)/t23-,24+,25+,26-/m0/s1
InChIKeyOZXSVCPNECNUNQ-QUMGSSFMSA-N
XLogP5.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510725) is (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1cc2cc([C@H]3[C@@H](C(=O)Nc4ccc(-c5ccccc5F)c(F)c4)[C@H]4CC[C@@H]3O4)ccc2n1.
What is the InChIKey of (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OZXSVCPNECNUNQ-QUMGSSFMSA-N. The full InChI is InChI=1S/C27H23F2N3O2/c1-32-14-16-12-15(6-9-22(16)31-32)25-23-10-11-24(34-23)26(25)27(33)30-17-7-8-19(21(29)13-17)18-4-2-3-5-20(18)28/h2-9,12-14,23-26H,10-11H2,1H3,(H,30,33)/t23-,24+,25+,26-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methylindazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).