tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate

C25H29ClF2N6O5 — CID 156842472

IUPACtert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate
SMILESCc1cnc(C(=O)N[C@H]2COc3cc(Cl)cnc3N(C)C2=O)nc1C1CC(F)(F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClF2N6O5/c1-13-10-29-19(21(35)31-15-12-38-17-8-14(26)11-30-20(17)33(5)22(15)36)32-18(13)16-9-25(27,28)6-7-34(16)23(37)39-24(2,3)4/h8,10-11,15-16H,6-7,9,12H2,1-5H3,(H,31,35)/t15-,16?/m0/s1
InChIKeyFYQKRTPZRZGPLY-VYRBHSGPSA-N
MW566.99 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate

tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 156842472) has the molecular formula C25H29ClF2N6O5 and a molecular weight of 566.99 g/mol. Its IUPAC name is tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate
PubChem CID156842472
Molecular FormulaC25H29ClF2N6O5
Molecular Weight566.99 g/mol
Exact Mass566.19
IUPAC Nametert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate
SMILESCc1cnc(C(=O)N[C@H]2COc3cc(Cl)cnc3N(C)C2=O)nc1C1CC(F)(F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClF2N6O5/c1-13-10-29-19(21(35)31-15-12-38-17-8-14(26)11-30-20(17)33(5)22(15)36)32-18(13)16-9-25(27,28)6-7-34(16)23(37)39-24(2,3)4/h8,10-11,15-16H,6-7,9,12H2,1-5H3,(H,31,35)/t15-,16?/m0/s1
InChIKeyFYQKRTPZRZGPLY-VYRBHSGPSA-N
XLogP3.69
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.99
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate (CID 156842472) is tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate is Cc1cnc(C(=O)N[C@H]2COc3cc(Cl)cnc3N(C)C2=O)nc1C1CC(F)(F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is FYQKRTPZRZGPLY-VYRBHSGPSA-N. The full InChI is InChI=1S/C25H29ClF2N6O5/c1-13-10-29-19(21(35)31-15-12-38-17-8-14(26)11-30-20(17)33(5)22(15)36)32-18(13)16-9-25(27,28)6-7-34(16)23(37)39-24(2,3)4/h8,10-11,15-16H,6-7,9,12H2,1-5H3,(H,31,35)/t15-,16?/m0/s1.
What are the key properties of tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 566.99 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamoyl]-5-methylpyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 156842472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).