tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate

C27H31NO4 — CID 10526795

IUPACtert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CO)c2c1cc(OCc1ccccc1)c1ccccc21
InChIInChI=1S/C27H31NO4/c1-27(2,3)32-26(30)28-15-9-12-20(17-29)25-22-14-8-7-13-21(22)24(16-23(25)28)31-18-19-10-5-4-6-11-19/h4-8,10-11,13-14,16,20,29H,9,12,15,17-18H2,1-3H3
InChIKeyABSRSHFLWPSMRU-UHFFFAOYSA-N
MW433.55 g/mol
LogP6.03
Rot. Bonds4

About tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate

tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate (PubChem CID 10526795) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
PubChem CID10526795
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nametert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CO)c2c1cc(OCc1ccccc1)c1ccccc21
InChIInChI=1S/C27H31NO4/c1-27(2,3)32-26(30)28-15-9-12-20(17-29)25-22-14-8-7-13-21(22)24(16-23(25)28)31-18-19-10-5-4-6-11-19/h4-8,10-11,13-14,16,20,29H,9,12,15,17-18H2,1-3H3
InChIKeyABSRSHFLWPSMRU-UHFFFAOYSA-N
XLogP6.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate?
The IUPAC name of tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate (CID 10526795) is tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCC(CO)c2c1cc(OCc1ccccc1)c1ccccc21.
What is the InChIKey of tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate?
The InChIKey is ABSRSHFLWPSMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-27(2,3)32-26(30)28-15-9-12-20(17-29)25-22-14-8-7-13-21(22)24(16-23(25)28)31-18-19-10-5-4-6-11-19/h4-8,10-11,13-14,16,20,29H,9,12,15,17-18H2,1-3H3.
What are the key properties of tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate?
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate is sourced from PubChem (CID 10526795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).