(E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide

C27H27FN4O4 — CID 58098212

IUPAC(E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESC=C1[C@H](CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])[C@H]1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C27H27FN4O4/c1-17-22(15-29-26(33)9-6-18-4-2-3-5-24(18)32(34)35)23(17)16-31-12-10-19(11-13-31)27-21-8-7-20(28)14-25(21)36-30-27/h2-9,14,19,22-23H,1,10-13,15-16H2,(H,29,33)/b9-6+/t22-,23-/m0/s1
InChIKeyIDTWYDUTAOGYKX-QTQKCEGASA-N
MW490.54 g/mol
LogP4.69
Rot. Bonds8

About (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 58098212) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID58098212
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name(E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESC=C1[C@H](CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])[C@H]1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C27H27FN4O4/c1-17-22(15-29-26(33)9-6-18-4-2-3-5-24(18)32(34)35)23(17)16-31-12-10-19(11-13-31)27-21-8-7-20(28)14-25(21)36-30-27/h2-9,14,19,22-23H,1,10-13,15-16H2,(H,29,33)/b9-6+/t22-,23-/m0/s1
InChIKeyIDTWYDUTAOGYKX-QTQKCEGASA-N
XLogP4.69
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide (CID 58098212) is (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide is C=C1[C@H](CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])[C@H]1CN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is IDTWYDUTAOGYKX-QTQKCEGASA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-17-22(15-29-26(33)9-6-18-4-2-3-5-24(18)32(34)35)23(17)16-31-12-10-19(11-13-31)27-21-8-7-20(28)14-25(21)36-30-27/h2-9,14,19,22-23H,1,10-13,15-16H2,(H,29,33)/b9-6+/t22-,23-/m0/s1.
What are the key properties of (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 490.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methylidenecyclopropyl]methyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 58098212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).