tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C27H34ClFN2O3 — CID 58073999

IUPACtert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCCCC(=O)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)OC(C)(C)C)CC3)cc1F
InChIInChI=1S/C27H34ClFN2O3/c1-5-6-7-24(32)21-10-8-18(16-23(21)29)17-30-25-20-13-15-31(26(33)34-27(2,3)4)14-12-19(20)9-11-22(25)28/h8-11,16,30H,5-7,12-15,17H2,1-4H3
InChIKeyYDXUGVYUJGNXTR-UHFFFAOYSA-N
MW489.03 g/mol
LogP6.80
Rot. Bonds7

About tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 58073999) has the molecular formula C27H34ClFN2O3 and a molecular weight of 489.03 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID58073999
Molecular FormulaC27H34ClFN2O3
Molecular Weight489.03 g/mol
Exact Mass488.22
IUPAC Nametert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCCCC(=O)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)OC(C)(C)C)CC3)cc1F
InChIInChI=1S/C27H34ClFN2O3/c1-5-6-7-24(32)21-10-8-18(16-23(21)29)17-30-25-20-13-15-31(26(33)34-27(2,3)4)14-12-19(20)9-11-22(25)28/h8-11,16,30H,5-7,12-15,17H2,1-4H3
InChIKeyYDXUGVYUJGNXTR-UHFFFAOYSA-N
XLogP6.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.03
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 58073999) is tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CCCCC(=O)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)OC(C)(C)C)CC3)cc1F.
What is the InChIKey of tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is YDXUGVYUJGNXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN2O3/c1-5-6-7-24(32)21-10-8-18(16-23(21)29)17-30-25-20-13-15-31(26(33)34-27(2,3)4)14-12-19(20)9-11-22(25)28/h8-11,16,30H,5-7,12-15,17H2,1-4H3.
What are the key properties of tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 489.03 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 58073999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).