tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate

C31H36FN5O5 — CID 168977783

About tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 168977783) has the molecular formula C31H36FN5O5 and a molecular weight of 577.66 g/mol. Its IUPAC name is tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 168977783
• Molecular Formula: C31H36FN5O5
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.27
• IUPAC Name: tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
• SMILES: COCOc1c(-c2ccc3nc(N4CCC(N(CC5CC5)C(=O)OC(C)(C)C)C4)ccc3n2)cc2oc(C)nc2c1F
• InChI: InChI=1S/C31H36FN5O5/c1-18-33-28-25(41-18)14-21(29(27(28)32)40-17-39-5)22-8-9-24-23(34-22)10-11-26(35-24)36-13-12-20(16-36)37(15-19-6-7-19)30(38)42-31(2,3)4/h8-11,14,19-20H,6-7,12-13,15-17H2,1-5H3
• InChIKey: IMEBSJZRDYTPJP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 103.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate (CID 168977783) is tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate is COCOc1c(-c2ccc3nc(N4CCC(N(CC5CC5)C(=O)OC(C)(C)C)C4)ccc3n2)cc2oc(C)nc2c1F.

What is the InChIKey of tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is IMEBSJZRDYTPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O5/c1-18-33-28-25(41-18)14-21(29(27(28)32)40-17-39-5)22-8-9-24-23(34-22)10-11-26(35-24)36-13-12-20(16-36)37(15-19-6-7-19)30(38)42-31(2,3)4/h8-11,14,19-20H,6-7,12-13,15-17H2,1-5H3.

What are the key properties of tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 577.66 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(cyclopropylmethyl)-N-[1-[6-[4-fluoro-5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 168977783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).