tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C28H31FN2O3 — CID 70664967

IUPACtert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCc1ccnc(COc2ccc(F)cc2-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C28H31FN2O3/c1-19-9-12-30-24(15-19)18-33-26-8-7-23(29)17-25(26)22-6-5-20-10-13-31(14-11-21(20)16-22)27(32)34-28(2,3)4/h5-9,12,15-17H,10-11,13-14,18H2,1-4H3
InChIKeyPNRFBLPWGRCHCB-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 70664967) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID70664967
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Nametert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCc1ccnc(COc2ccc(F)cc2-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C28H31FN2O3/c1-19-9-12-30-24(15-19)18-33-26-8-7-23(29)17-25(26)22-6-5-20-10-13-31(14-11-21(20)16-22)27(32)34-28(2,3)4/h5-9,12,15-17H,10-11,13-14,18H2,1-4H3
InChIKeyPNRFBLPWGRCHCB-UHFFFAOYSA-N
XLogP6.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate 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 tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 70664967) is tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is Cc1ccnc(COc2ccc(F)cc2-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)c1.
What is the InChIKey of tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is PNRFBLPWGRCHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-19-9-12-30-24(15-19)18-33-26-8-7-23(29)17-25(26)22-6-5-20-10-13-31(14-11-21(20)16-22)27(32)34-28(2,3)4/h5-9,12,15-17H,10-11,13-14,18H2,1-4H3.
What are the key properties of tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-fluoro-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 70664967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).