(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C24H23Cl2N5O3 — CID 155366385

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(CN2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cn1
InChIInChI=1S/C24H23Cl2N5O3/c1-14-9-20-17(13-30(14)23(32)16-4-5-18(25)19(26)10-16)22-24(33)29(7-8-31(22)28-20)12-15-3-6-21(34-2)27-11-15/h3-6,10-11,14H,7-9,12-13H2,1-2H3/t14-/m1/s1
InChIKeyZCLFXQDCTCUSEY-CQSZACIVSA-N
MW500.39 g/mol
LogP3.84
Rot. Bonds4

About (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366385) has the molecular formula C24H23Cl2N5O3 and a molecular weight of 500.39 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366385
Molecular FormulaC24H23Cl2N5O3
Molecular Weight500.39 g/mol
Exact Mass499.12
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(CN2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cn1
InChIInChI=1S/C24H23Cl2N5O3/c1-14-9-20-17(13-30(14)23(32)16-4-5-18(25)19(26)10-16)22-24(33)29(7-8-31(22)28-20)12-15-3-6-21(34-2)27-11-15/h3-6,10-11,14H,7-9,12-13H2,1-2H3/t14-/m1/s1
InChIKeyZCLFXQDCTCUSEY-CQSZACIVSA-N
XLogP3.84
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366385) is (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is COc1ccc(CN2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cn1.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is ZCLFXQDCTCUSEY-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3/c1-14-9-20-17(13-30(14)23(32)16-4-5-18(25)19(26)10-16)22-24(33)29(7-8-31(22)28-20)12-15-3-6-21(34-2)27-11-15/h3-6,10-11,14H,7-9,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 500.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-methoxy-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).