tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate

C33H38ClN3O4 — CID 163482639

IUPACtert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cc3c(cc2Cl)N(CC2CNC2)C(=O)C(C2CCN(C(=O)OC(C)(C)C)CC2)O3)c2ccccc2c1
InChIInChI=1S/C33H38ClN3O4/c1-20-13-23-7-5-6-8-24(23)25(14-20)26-15-29-28(16-27(26)34)37(19-21-17-35-18-21)31(38)30(40-29)22-9-11-36(12-10-22)32(39)41-33(2,3)4/h5-8,13-16,21-22,30,35H,9-12,17-19H2,1-4H3
InChIKeyOWRIJWAECUNULS-UHFFFAOYSA-N
MW576.14 g/mol
LogP6.43
Rot. Bonds4

About tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate (PubChem CID 163482639) has the molecular formula C33H38ClN3O4 and a molecular weight of 576.14 g/mol. Its IUPAC name is tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate
PubChem CID163482639
Molecular FormulaC33H38ClN3O4
Molecular Weight576.14 g/mol
Exact Mass575.26
IUPAC Nametert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cc3c(cc2Cl)N(CC2CNC2)C(=O)C(C2CCN(C(=O)OC(C)(C)C)CC2)O3)c2ccccc2c1
InChIInChI=1S/C33H38ClN3O4/c1-20-13-23-7-5-6-8-24(23)25(14-20)26-15-29-28(16-27(26)34)37(19-21-17-35-18-21)31(38)30(40-29)22-9-11-36(12-10-22)32(39)41-33(2,3)4/h5-8,13-16,21-22,30,35H,9-12,17-19H2,1-4H3
InChIKeyOWRIJWAECUNULS-UHFFFAOYSA-N
XLogP6.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 163774962
[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242332
tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 146242512
tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate
CID 166816529
[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242623
6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 146242467
tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
CID 70077895
tert-butyl 4-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)piperidine-1-carboxylate
CID 58793946
tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 146242382
tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
CID 161199294
(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 163521790
tert-butyl 4-(2-benzofuran-1-carbonyl)piperidine-1-carboxylate
CID 141001592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate (CID 163482639) is tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate is Cc1cc(-c2cc3c(cc2Cl)N(CC2CNC2)C(=O)C(C2CCN(C(=O)OC(C)(C)C)CC2)O3)c2ccccc2c1.
What is the InChIKey of tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate?
The InChIKey is OWRIJWAECUNULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O4/c1-20-13-23-7-5-6-8-24(23)25(14-20)26-15-29-28(16-27(26)34)37(19-21-17-35-18-21)31(38)30(40-29)22-9-11-36(12-10-22)32(39)41-33(2,3)4/h5-8,13-16,21-22,30,35H,9-12,17-19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate has a molecular weight of 576.14 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163482639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).