methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride

C25H36ClF3N4O6 — CID 51354192

IUPACmethyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride
SMILESCOC[C@]1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc2N(CCNC(=O)OC)C1=O.Cl
InChIInChI=1S/C25H35F3N4O6.ClH/c1-15(2)32(16-7-6-8-29-13-16)21(33)17-11-19-20(12-18(17)25(26,27)28)38-24(3,14-36-4)22(34)31(19)10-9-30-23(35)37-5;/h11-12,15-16,29H,6-10,13-14H2,1-5H3,(H,30,35);1H/t16-,24+;/m1./s1
InChIKeySBHKFTLVLLNJOP-AUALFVNHSA-N
MW581.03 g/mol
LogP3.22
Rot. Bonds8

About methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride

methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride (PubChem CID 51354192) has the molecular formula C25H36ClF3N4O6 and a molecular weight of 581.03 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride
PubChem CID51354192
Molecular FormulaC25H36ClF3N4O6
Molecular Weight581.03 g/mol
Exact Mass580.23
IUPAC Namemethyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride
SMILESCOC[C@]1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc2N(CCNC(=O)OC)C1=O.Cl
InChIInChI=1S/C25H35F3N4O6.ClH/c1-15(2)32(16-7-6-8-29-13-16)21(33)17-11-19-20(12-18(17)25(26,27)28)38-24(3,14-36-4)22(34)31(19)10-9-30-23(35)37-5;/h11-12,15-16,29H,6-10,13-14H2,1-5H3,(H,30,35);1H/t16-,24+;/m1./s1
InChIKeySBHKFTLVLLNJOP-AUALFVNHSA-N
XLogP3.22
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.03
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride?
The IUPAC name of methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride (CID 51354192) is methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride is COC[C@]1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc2N(CCNC(=O)OC)C1=O.Cl.
What is the InChIKey of methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride?
The InChIKey is SBHKFTLVLLNJOP-AUALFVNHSA-N. The full InChI is InChI=1S/C25H35F3N4O6.ClH/c1-15(2)32(16-7-6-8-29-13-16)21(33)17-11-19-20(12-18(17)25(26,27)28)38-24(3,14-36-4)22(34)31(19)10-9-30-23(35)37-5;/h11-12,15-16,29H,6-10,13-14H2,1-5H3,(H,30,35);1H/t16-,24+;/m1./s1.
What are the key properties of methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride?
methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride has a molecular weight of 581.03 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride is sourced from PubChem (CID 51354192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).