2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C29H35ClN2O3 — CID 125434550

About 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 125434550) has the molecular formula C29H35ClN2O3 and a molecular weight of 495.06 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• PubChem CID: 125434550
• Molecular Formula: C29H35ClN2O3
• Molecular Weight: 495.06 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• SMILES: O=c1oc2c(CN3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(O)c(Cl)cc2c2c1CCCC2
• InChI: InChI=1S/C29H35ClN2O3/c30-24-14-22-20-7-1-2-8-21(20)29(34)35-28(22)23(27(24)33)16-32-11-5-6-17-12-18-13-19(26(17)32)15-31-10-4-3-9-25(18)31/h12,14,18-19,25-26,33H,1-11,13,15-16H2/t18-,19+,25+,26+/m0/s1
• InChIKey: XZXGUROTISUQQY-PTODGXCASA-N
• XLogP: 5.43
• TPSA: 56.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.06
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The IUPAC name of 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 125434550) is 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

What is the SMILES notation for 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The canonical SMILES for 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2c(CN3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(O)c(Cl)cc2c2c1CCCC2.

What is the InChIKey of 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The InChIKey is XZXGUROTISUQQY-PTODGXCASA-N. The full InChI is InChI=1S/C29H35ClN2O3/c30-24-14-22-20-7-1-2-8-21(20)29(34)35-28(22)23(27(24)33)16-32-11-5-6-17-12-18-13-19(26(17)32)15-31-10-4-3-9-25(18)31/h12,14,18-19,25-26,33H,1-11,13,15-16H2/t18-,19+,25+,26+/m0/s1.

What are the key properties of 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 495.06 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 125434550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).