2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile

C28H30FN3O — CID 90200883

About 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile

2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile (PubChem CID 90200883) has the molecular formula C28H30FN3O and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile
• PubChem CID: 90200883
• Molecular Formula: C28H30FN3O
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.24
• IUPAC Name: 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile
• SMILES: N#CC[C@]1(O)CC[C@]2(CC3CC3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
• InChI: InChI=1S/C28H30FN3O/c29-23-6-8-24(9-7-23)32-26-15-20-2-1-3-22-17-27(33,12-13-30)10-11-28(22,16-19-4-5-19)25(20)14-21(26)18-31-32/h6-9,14-15,18-19,22,33H,1-5,10-12,16-17H2/t22-,27-,28-/m1/s1
• InChIKey: JLHFBPOXPOVFHA-MWVDVNALSA-N
• XLogP: 5.98
• TPSA: 61.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile?

The IUPAC name of 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile (CID 90200883) is 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile.

What is the SMILES notation for 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile?

The canonical SMILES for 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile is N#CC[C@]1(O)CC[C@]2(CC3CC3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.

What is the InChIKey of 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile?

The InChIKey is JLHFBPOXPOVFHA-MWVDVNALSA-N. The full InChI is InChI=1S/C28H30FN3O/c29-23-6-8-24(9-7-23)32-26-15-20-2-1-3-22-17-27(33,12-13-30)10-11-28(22,16-19-4-5-19)25(20)14-21(26)18-31-32/h6-9,14-15,18-19,22,33H,1-5,10-12,16-17H2/t22-,27-,28-/m1/s1.

What are the key properties of 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile?

2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile has a molecular weight of 443.57 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-hydroxy-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]acetonitrile is sourced from PubChem (CID 90200883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).