tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H45F2N5O7 — CID 162778488

IUPACtert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[2H]C1(Oc2cc(N3CCC4(CCCC(=O)N4c4ccc(F)c(F)c4)CC3)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)CCOCC1
InChIInChI=1S/C34H45F2N5O7/c1-32(2,3)47-30(43)40(31(44)48-33(4,5)6)29-37-26(21-27(38-29)46-23-11-18-45-19-12-23)39-16-14-34(15-17-39)13-7-8-28(42)41(34)22-9-10-24(35)25(36)20-22/h9-10,20-21,23H,7-8,11-19H2,1-6H3/i23D
InChIKeyZCLXUWQIJZVFPL-WBQFYUNPSA-N
MW674.76 g/mol
LogP6.55
Rot. Bonds5

About tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 162778488) has the molecular formula C34H45F2N5O7 and a molecular weight of 674.76 g/mol. Its IUPAC name is tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID162778488
Molecular FormulaC34H45F2N5O7
Molecular Weight674.76 g/mol
Exact Mass674.33
IUPAC Nametert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[2H]C1(Oc2cc(N3CCC4(CCCC(=O)N4c4ccc(F)c(F)c4)CC3)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)CCOCC1
InChIInChI=1S/C34H45F2N5O7/c1-32(2,3)47-30(43)40(31(44)48-33(4,5)6)29-37-26(21-27(38-29)46-23-11-18-45-19-12-23)39-16-14-34(15-17-39)13-7-8-28(42)41(34)22-9-10-24(35)25(36)20-22/h9-10,20-21,23H,7-8,11-19H2,1-6H3/i23D
InChIKeyZCLXUWQIJZVFPL-WBQFYUNPSA-N
XLogP6.55
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 162778488) is tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [2H]C1(Oc2cc(N3CCC4(CCCC(=O)N4c4ccc(F)c(F)c4)CC3)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)CCOCC1.
What is the InChIKey of tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZCLXUWQIJZVFPL-WBQFYUNPSA-N. The full InChI is InChI=1S/C34H45F2N5O7/c1-32(2,3)47-30(43)40(31(44)48-33(4,5)6)29-37-26(21-27(38-29)46-23-11-18-45-19-12-23)39-16-14-34(15-17-39)13-7-8-28(42)41(34)22-9-10-24(35)25(36)20-22/h9-10,20-21,23H,7-8,11-19H2,1-6H3/i23D.
What are the key properties of tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 674.76 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 162778488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).