3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide

C31H35F3N6O5 — CID 135389161

IUPAC3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide
SMILESNc1nc2c(c(N3CCN(CCOC4CC(C(=O)NO)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2
InChIInChI=1S/C31H35F3N6O5/c32-31(33,34)45-22-4-1-19(2-5-22)18-44-23-6-8-25-20(15-23)3-7-26-27(25)36-30(35)37-28(26)40-11-9-39(10-12-40)13-14-43-24-16-21(17-24)29(41)38-42/h1-2,4-6,8,15,21,24,42H,3,7,9-14,16-18H2,(H,38,41)(H2,35,36,37)
InChIKeyOAJCKMIBUYQFPL-UHFFFAOYSA-N
MW628.65 g/mol
LogP3.72
Rot. Bonds10

About 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide

3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide (PubChem CID 135389161) has the molecular formula C31H35F3N6O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide
PubChem CID135389161
Molecular FormulaC31H35F3N6O5
Molecular Weight628.65 g/mol
Exact Mass628.26
IUPAC Name3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide
SMILESNc1nc2c(c(N3CCN(CCOC4CC(C(=O)NO)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2
InChIInChI=1S/C31H35F3N6O5/c32-31(33,34)45-22-4-1-19(2-5-22)18-44-23-6-8-25-20(15-23)3-7-26-27(25)36-30(35)37-28(26)40-11-9-39(10-12-40)13-14-43-24-16-21(17-24)29(41)38-42/h1-2,4-6,8,15,21,24,42H,3,7,9-14,16-18H2,(H,38,41)(H2,35,36,37)
InChIKeyOAJCKMIBUYQFPL-UHFFFAOYSA-N
XLogP3.72
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.65
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide?
The IUPAC name of 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide (CID 135389161) is 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide.
What is the SMILES notation for 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide?
The canonical SMILES for 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide is Nc1nc2c(c(N3CCN(CCOC4CC(C(=O)NO)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2.
What is the InChIKey of 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide?
The InChIKey is OAJCKMIBUYQFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O5/c32-31(33,34)45-22-4-1-19(2-5-22)18-44-23-6-8-25-20(15-23)3-7-26-27(25)36-30(35)37-28(26)40-11-9-39(10-12-40)13-14-43-24-16-21(17-24)29(41)38-42/h1-2,4-6,8,15,21,24,42H,3,7,9-14,16-18H2,(H,38,41)(H2,35,36,37).
What are the key properties of 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide?
3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide has a molecular weight of 628.65 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide is sourced from PubChem (CID 135389161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).