[1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate

C28H30ClN5O4 — CID 118450870

IUPAC[1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3noc4ccccc34)CC2)C1
InChIInChI=1S/C28H30ClN5O4/c1-28(2,3)36-27(35)38-33-15-19-14-20(29)12-13-22(19)34-24(16-33)30-31-26(34)18-10-8-17(9-11-18)25-21-6-4-5-7-23(21)37-32-25/h4-7,12-14,17-18H,8-11,15-16H2,1-3H3
InChIKeyFKVHWPAWUIBGEJ-UHFFFAOYSA-N
MW536.03 g/mol
LogP6.69
Rot. Bonds3

About [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate

[1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate (PubChem CID 118450870) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate
PubChem CID118450870
Molecular FormulaC28H30ClN5O4
Molecular Weight536.03 g/mol
Exact Mass535.20
IUPAC Name[1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3noc4ccccc34)CC2)C1
InChIInChI=1S/C28H30ClN5O4/c1-28(2,3)36-27(35)38-33-15-19-14-20(29)12-13-22(19)34-24(16-33)30-31-26(34)18-10-8-17(9-11-18)25-21-6-4-5-7-23(21)37-32-25/h4-7,12-14,17-18H,8-11,15-16H2,1-3H3
InChIKeyFKVHWPAWUIBGEJ-UHFFFAOYSA-N
XLogP6.69
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate?
The IUPAC name of [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate (CID 118450870) is [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate.
What is the SMILES notation for [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate?
The canonical SMILES for [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate is CC(C)(C)OC(=O)ON1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3noc4ccccc34)CC2)C1.
What is the InChIKey of [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate?
The InChIKey is FKVHWPAWUIBGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-28(2,3)36-27(35)38-33-15-19-14-20(29)12-13-22(19)34-24(16-33)30-31-26(34)18-10-8-17(9-11-18)25-21-6-4-5-7-23(21)37-32-25/h4-7,12-14,17-18H,8-11,15-16H2,1-3H3.
What are the key properties of [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate?
[1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate has a molecular weight of 536.03 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,2-benzoxazol-3-yl)cyclohexyl]-8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] tert-butyl carbonate is sourced from PubChem (CID 118450870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).