tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate

C29H40FN5O5 — CID 164545335

IUPACtert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
SMILESCC1Oc2c(F)cc(C3CN(COC(C)(C)C)C3)cc2N(C(=O)OC(C)(C)C)c2ncnc(N3CCOCC3)c21
InChIInChI=1S/C29H40FN5O5/c1-18-23-25(34-8-10-37-11-9-34)31-16-32-26(23)35(27(36)40-29(5,6)7)22-13-19(12-21(30)24(22)39-18)20-14-33(15-20)17-38-28(2,3)4/h12-13,16,18,20H,8-11,14-15,17H2,1-7H3
InChIKeyFVQUJIDDWIAOQN-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate

tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate (PubChem CID 164545335) has the molecular formula C29H40FN5O5 and a molecular weight of 557.67 g/mol. Its IUPAC name is tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
PubChem CID164545335
Molecular FormulaC29H40FN5O5
Molecular Weight557.67 g/mol
Exact Mass557.30
IUPAC Nametert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
SMILESCC1Oc2c(F)cc(C3CN(COC(C)(C)C)C3)cc2N(C(=O)OC(C)(C)C)c2ncnc(N3CCOCC3)c21
InChIInChI=1S/C29H40FN5O5/c1-18-23-25(34-8-10-37-11-9-34)31-16-32-26(23)35(27(36)40-29(5,6)7)22-13-19(12-21(30)24(22)39-18)20-14-33(15-20)17-38-28(2,3)4/h12-13,16,18,20H,8-11,14-15,17H2,1-7H3
InChIKeyFVQUJIDDWIAOQN-UHFFFAOYSA-N
XLogP5.15
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate (CID 164545335) is tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate is CC1Oc2c(F)cc(C3CN(COC(C)(C)C)C3)cc2N(C(=O)OC(C)(C)C)c2ncnc(N3CCOCC3)c21.
What is the InChIKey of tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
The InChIKey is FVQUJIDDWIAOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O5/c1-18-23-25(34-8-10-37-11-9-34)31-16-32-26(23)35(27(36)40-29(5,6)7)22-13-19(12-21(30)24(22)39-18)20-14-33(15-20)17-38-28(2,3)4/h12-13,16,18,20H,8-11,14-15,17H2,1-7H3.
What are the key properties of tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-5-methyl-9-[1-[(2-methylpropan-2-yl)oxymethyl]azetidin-3-yl]-4-morpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate is sourced from PubChem (CID 164545335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).