(12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C36H42ClN7O3 — CID 167020382

About (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 167020382) has the molecular formula C36H42ClN7O3 and a molecular weight of 656.23 g/mol. Its IUPAC name is (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 167020382
• Molecular Formula: C36H42ClN7O3
• Molecular Weight: 656.23 g/mol
• Exact Mass: 655.30
• IUPAC Name: (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc24)OC[C@H]3CCCN2C[C@@H]3CC[C@@H]2C3)C[C@H]1C
• InChI: InChI=1S/C36H42ClN7O3/c1-5-30(45)42-16-22(4)43(17-21(42)3)35-26-14-28(37)32(31-20(2)8-11-29-27(31)15-38-40-29)34-33(26)44(36(46)39-35)25(19-47-34)7-6-12-41-18-23-9-10-24(41)13-23/h5,8,11,14-15,21-25H,1,6-7,9-10,12-13,16-19H2,2-4H3,(H,38,40)/t21-,22+,23-,24-,25-/m1/s1
• InChIKey: RJTJDARDLXDLEM-QERLCLQCSA-N
• XLogP: 5.71
• TPSA: 99.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.23
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 167020382) is (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc24)OC[C@H]3CCCN2C[C@@H]3CC[C@@H]2C3)C[C@H]1C.

What is the InChIKey of (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is RJTJDARDLXDLEM-QERLCLQCSA-N. The full InChI is InChI=1S/C36H42ClN7O3/c1-5-30(45)42-16-22(4)43(17-21(42)3)35-26-14-28(37)32(31-20(2)8-11-29-27(31)15-38-40-29)34-33(26)44(36(46)39-35)25(19-47-34)7-6-12-41-18-23-9-10-24(41)13-23/h5,8,11,14-15,21-25H,1,6-7,9-10,12-13,16-19H2,2-4H3,(H,38,40)/t21-,22+,23-,24-,25-/m1/s1.

What are the key properties of (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 656.23 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-12-[3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propyl]-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-methyl-1H-indazol-4-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 167020382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).