tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate

C39H45F2N3O7 — CID 58005750

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4c(F)cc(OC)cc4F)c3)C3CC3)cc21
InChIInChI=1S/C39H45F2N3O7/c1-39(2,3)51-38(47)42-16-14-29(24-8-6-9-25(18-24)36-31(40)20-28(49-5)21-32(36)41)30(22-42)37(46)44(26-10-11-26)27-12-13-34-33(19-27)43(15-7-17-48-4)35(45)23-50-34/h6,8-9,12-13,18-21,26,29-30H,7,10-11,14-17,22-23H2,1-5H3/t29-,30+/m1/s1
InChIKeyUXFOBTYIWALFSX-IHLOFXLRSA-N
MW705.80 g/mol
LogP6.94
Rot. Bonds10

About tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate (PubChem CID 58005750) has the molecular formula C39H45F2N3O7 and a molecular weight of 705.80 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate
PubChem CID58005750
Molecular FormulaC39H45F2N3O7
Molecular Weight705.80 g/mol
Exact Mass705.32
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4c(F)cc(OC)cc4F)c3)C3CC3)cc21
InChIInChI=1S/C39H45F2N3O7/c1-39(2,3)51-38(47)42-16-14-29(24-8-6-9-25(18-24)36-31(40)20-28(49-5)21-32(36)41)30(22-42)37(46)44(26-10-11-26)27-12-13-34-33(19-27)43(15-7-17-48-4)35(45)23-50-34/h6,8-9,12-13,18-21,26,29-30H,7,10-11,14-17,22-23H2,1-5H3/t29-,30+/m1/s1
InChIKeyUXFOBTYIWALFSX-IHLOFXLRSA-N
XLogP6.94
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate (CID 58005750) is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4c(F)cc(OC)cc4F)c3)C3CC3)cc21.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate?
The InChIKey is UXFOBTYIWALFSX-IHLOFXLRSA-N. The full InChI is InChI=1S/C39H45F2N3O7/c1-39(2,3)51-38(47)42-16-14-29(24-8-6-9-25(18-24)36-31(40)20-28(49-5)21-32(36)41)30(22-42)37(46)44(26-10-11-26)27-12-13-34-33(19-27)43(15-7-17-48-4)35(45)23-50-34/h6,8-9,12-13,18-21,26,29-30H,7,10-11,14-17,22-23H2,1-5H3/t29-,30+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate has a molecular weight of 705.80 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).