(E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

C19H18F2N2O — CID 72793715

IUPAC(E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2cc(F)ccc2F)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H18F2N2O/c1-10-17-15(9-13-18(17)19(13,2)3)23(22-10)16(24)7-4-11-8-12(20)5-6-14(11)21/h4-8,13,18H,9H2,1-3H3/b7-4+/t13-,18-/m1/s1
InChIKeyVOPPTSSZEHYATR-HWRORLEJSA-N
MW328.36 g/mol
LogP4.12
Rot. Bonds2

About (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

(E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (PubChem CID 72793715) has the molecular formula C19H18F2N2O and a molecular weight of 328.36 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
PubChem CID72793715
Molecular FormulaC19H18F2N2O
Molecular Weight328.36 g/mol
Exact Mass328.14
IUPAC Name(E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2cc(F)ccc2F)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H18F2N2O/c1-10-17-15(9-13-18(17)19(13,2)3)23(22-10)16(24)7-4-11-8-12(20)5-6-14(11)21/h4-8,13,18H,9H2,1-3H3/b7-4+/t13-,18-/m1/s1
InChIKeyVOPPTSSZEHYATR-HWRORLEJSA-N
XLogP4.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-Phenyl-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)-propan-1-one
CID 904918
3-(Phenyl)-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)-propenone
CID 11869937
(E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46224713
(E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46224714
3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide
CID 46224715
4-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide
CID 46224716
(E)-3-(4-phenylphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46225284
(2S,4R)-3,3,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 46225233
(E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46225285
(3bS,4aR)-3,4,4-trimethyl-1-phenyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole
CID 872652
3,4,4-trimethyl-1-phenyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole
CID 2856438
3,4,4-trimethyl-2-phenyl-3b,4,4a,5-tetrahydro-2H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole
CID 4372026

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (CID 72793715) is (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is Cc1nn(C(=O)/C=C/c2cc(F)ccc2F)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The InChIKey is VOPPTSSZEHYATR-HWRORLEJSA-N. The full InChI is InChI=1S/C19H18F2N2O/c1-10-17-15(9-13-18(17)19(13,2)3)23(22-10)16(24)7-4-11-8-12(20)5-6-14(11)21/h4-8,13,18H,9H2,1-3H3/b7-4+/t13-,18-/m1/s1.
What are the key properties of (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
(E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one has a molecular weight of 328.36 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is sourced from PubChem (CID 72793715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).