(4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C27H40FN3O2 — CID 69038632

IUPAC(4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCC(C)(C)C1CCC(C(=O)N2CC3C(CNc4ccc(N5CCOCC5)c(F)c4)C3C2)CC1
InChIInChI=1S/C27H40FN3O2/c1-27(2,3)19-6-4-18(5-7-19)26(32)31-16-22-21(23(22)17-31)15-29-20-8-9-25(24(28)14-20)30-10-12-33-13-11-30/h8-9,14,18-19,21-23,29H,4-7,10-13,15-17H2,1-3H3
InChIKeyYLXFZOAEYIJWNH-UHFFFAOYSA-N
MW457.63 g/mol
LogP4.63
Rot. Bonds5

About (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

(4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 69038632) has the molecular formula C27H40FN3O2 and a molecular weight of 457.63 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID69038632
Molecular FormulaC27H40FN3O2
Molecular Weight457.63 g/mol
Exact Mass457.31
IUPAC Name(4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCC(C)(C)C1CCC(C(=O)N2CC3C(CNc4ccc(N5CCOCC5)c(F)c4)C3C2)CC1
InChIInChI=1S/C27H40FN3O2/c1-27(2,3)19-6-4-18(5-7-19)26(32)31-16-22-21(23(22)17-31)15-29-20-8-9-25(24(28)14-20)30-10-12-33-13-11-30/h8-9,14,18-19,21-23,29H,4-7,10-13,15-17H2,1-3H3
InChIKeyYLXFZOAEYIJWNH-UHFFFAOYSA-N
XLogP4.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 69038632) is (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is CC(C)(C)C1CCC(C(=O)N2CC3C(CNc4ccc(N5CCOCC5)c(F)c4)C3C2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is YLXFZOAEYIJWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN3O2/c1-27(2,3)19-6-4-18(5-7-19)26(32)31-16-22-21(23(22)17-31)15-29-20-8-9-25(24(28)14-20)30-10-12-33-13-11-30/h8-9,14,18-19,21-23,29H,4-7,10-13,15-17H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
(4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 457.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 69038632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).