2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile

C28H30FN3O2 — CID 145386411

IUPAC2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CC(NCC#N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C28H30FN3O2/c1-17-27-25(10-7-22-6-5-19(16-32-22)18-3-2-4-21(29)13-18)24-9-8-23(31-12-11-30)14-20(24)15-26(27)28(33)34-17/h2-7,10,13,16-17,20,23-27,31H,8-9,12,14-15H2,1H3/b10-7+/t17-,20+,23?,24-,25+,26-,27+/m1/s1
InChIKeyTXMLXPXQJHCZGV-NJZQHHLQSA-N
MW459.57 g/mol
LogP5.00
Rot. Bonds5

About 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile

2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile (PubChem CID 145386411) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile
PubChem CID145386411
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CC(NCC#N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C28H30FN3O2/c1-17-27-25(10-7-22-6-5-19(16-32-22)18-3-2-4-21(29)13-18)24-9-8-23(31-12-11-30)14-20(24)15-26(27)28(33)34-17/h2-7,10,13,16-17,20,23-27,31H,8-9,12,14-15H2,1H3/b10-7+/t17-,20+,23?,24-,25+,26-,27+/m1/s1
InChIKeyTXMLXPXQJHCZGV-NJZQHHLQSA-N
XLogP5.00
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-(methylamino)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 91184017
methyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 24830595
methyl 2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamoyloxy]acetate
CID 24830435
(1R,3aR,4aR,6R,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 70924335
(1R,4aR,9aS)-6-amino-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 91427180
(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 148567975
(4S)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 143261960
(3R,3aS,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 142820781
ethyl N-[(1R,3aS,4aR,6S,8aR,9R,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 59705325
ethyl N-[(1R,3aS,4aS,6S,8aS,9R,9aR)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 59705328
ethyl N-[(1R,6R,8aR,9S,9aR)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 143673954
ethyl N-[(1R,3aR,4aS,6S,8aS,9R,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 91191291

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile?
The IUPAC name of 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile (CID 145386411) is 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile?
The canonical SMILES for 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile is C[C@H]1OC(=O)[C@@H]2C[C@@H]3CC(NCC#N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.
What is the InChIKey of 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile?
The InChIKey is TXMLXPXQJHCZGV-NJZQHHLQSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-17-27-25(10-7-22-6-5-19(16-32-22)18-3-2-4-21(29)13-18)24-9-8-23(31-12-11-30)14-20(24)15-26(27)28(33)34-17/h2-7,10,13,16-17,20,23-27,31H,8-9,12,14-15H2,1H3/b10-7+/t17-,20+,23?,24-,25+,26-,27+/m1/s1.
What are the key properties of 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile?
2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile has a molecular weight of 459.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile is sourced from PubChem (CID 145386411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).