tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C27H28ClFN4O2 — CID 53476478

IUPACtert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2[C@@H]2CC=C(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C27H28ClFN4O2/c1-27(2,3)35-26(34)32-15-20-14-21(28)10-13-23(20)33-24(16-32)30-31-25(33)19-6-4-17(5-7-19)18-8-11-22(29)12-9-18/h4,8-14,19H,5-7,15-16H2,1-3H3/t19-/m1/s1
InChIKeyJQQKDMXNEUWPMO-LJQANCHMSA-N
MW495.00 g/mol
LogP6.66
Rot. Bonds2

About tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 53476478) has the molecular formula C27H28ClFN4O2 and a molecular weight of 495.00 g/mol. Its IUPAC name is tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID53476478
Molecular FormulaC27H28ClFN4O2
Molecular Weight495.00 g/mol
Exact Mass494.19
IUPAC Nametert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2[C@@H]2CC=C(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C27H28ClFN4O2/c1-27(2,3)35-26(34)32-15-20-14-21(28)10-13-23(20)33-24(16-32)30-31-25(33)19-6-4-17(5-7-19)18-8-11-22(29)12-9-18/h4,8-14,19H,5-7,15-16H2,1-3H3/t19-/m1/s1
InChIKeyJQQKDMXNEUWPMO-LJQANCHMSA-N
XLogP6.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 53476478) is tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2[C@@H]2CC=C(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is JQQKDMXNEUWPMO-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28ClFN4O2/c1-27(2,3)35-26(34)32-15-20-14-21(28)10-13-23(20)33-24(16-32)30-31-25(33)19-6-4-17(5-7-19)18-8-11-22(29)12-9-18/h4,8-14,19H,5-7,15-16H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 495.00 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 53476478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).