[(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone

C15H18Cl2N2O — CID 125370734

IUPAC[(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)[C@]2(C)CC2(Cl)Cl)c2c1[C@H]1[C@H](C2)C1(C)C
InChIInChI=1S/C15H18Cl2N2O/c1-7-10-9(5-8-11(10)13(8,2)3)19(18-7)12(20)14(4)6-15(14,16)17/h8,11H,5-6H2,1-4H3/t8-,11+,14-/m0/s1
InChIKeyMCUSISQBVWANQN-UPLXVJCVSA-N
MW313.23 g/mol
LogP3.71
Rot. Bonds1

About [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone

[(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (PubChem CID 125370734) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
PubChem CID125370734
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)[C@]2(C)CC2(Cl)Cl)c2c1[C@H]1[C@H](C2)C1(C)C
InChIInChI=1S/C15H18Cl2N2O/c1-7-10-9(5-8-11(10)13(8,2)3)19(18-7)12(20)14(4)6-15(14,16)17/h8,11H,5-6H2,1-4H3/t8-,11+,14-/m0/s1
InChIKeyMCUSISQBVWANQN-UPLXVJCVSA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (CID 125370734) is [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.
What is the SMILES notation for [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The canonical SMILES for [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is Cc1nn(C(=O)[C@]2(C)CC2(Cl)Cl)c2c1[C@H]1[C@H](C2)C1(C)C.
What is the InChIKey of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The InChIKey is MCUSISQBVWANQN-UPLXVJCVSA-N. The full InChI is InChI=1S/C15H18Cl2N2O/c1-7-10-9(5-8-11(10)13(8,2)3)19(18-7)12(20)14(4)6-15(14,16)17/h8,11H,5-6H2,1-4H3/t8-,11+,14-/m0/s1.
What are the key properties of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone has a molecular weight of 313.23 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is sourced from PubChem (CID 125370734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).