tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate

C29H33FN4O7 — CID 67433105

IUPACtert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(CC(=O)[C@@H]3CC[C@@H](N(Cc4cc5c(cn4)OCCO5)C(=O)OC(C)(C)C)CO3)c2n1
InChIInChI=1S/C29H33FN4O7/c1-29(2,3)41-28(36)34(15-17-11-24-25(14-31-17)39-10-9-38-24)18-5-7-23(40-16-18)22(35)12-19-20(30)13-32-21-6-8-26(37-4)33-27(19)21/h6,8,11,13-14,18,23H,5,7,9-10,12,15-16H2,1-4H3/t18-,23+/m1/s1
InChIKeyCUNJORYNQMAAHL-JPYJTQIMSA-N
MW568.60 g/mol
LogP4.04
Rot. Bonds7

About tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate

tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate (PubChem CID 67433105) has the molecular formula C29H33FN4O7 and a molecular weight of 568.60 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate
PubChem CID67433105
Molecular FormulaC29H33FN4O7
Molecular Weight568.60 g/mol
Exact Mass568.23
IUPAC Nametert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(CC(=O)[C@@H]3CC[C@@H](N(Cc4cc5c(cn4)OCCO5)C(=O)OC(C)(C)C)CO3)c2n1
InChIInChI=1S/C29H33FN4O7/c1-29(2,3)41-28(36)34(15-17-11-24-25(14-31-17)39-10-9-38-24)18-5-7-23(40-16-18)22(35)12-19-20(30)13-32-21-6-8-26(37-4)33-27(19)21/h6,8,11,13-14,18,23H,5,7,9-10,12,15-16H2,1-4H3/t18-,23+/m1/s1
InChIKeyCUNJORYNQMAAHL-JPYJTQIMSA-N
XLogP4.04
TPSA122.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate (CID 67433105) is tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate is COc1ccc2ncc(F)c(CC(=O)[C@@H]3CC[C@@H](N(Cc4cc5c(cn4)OCCO5)C(=O)OC(C)(C)C)CO3)c2n1.
What is the InChIKey of tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate?
The InChIKey is CUNJORYNQMAAHL-JPYJTQIMSA-N. The full InChI is InChI=1S/C29H33FN4O7/c1-29(2,3)41-28(36)34(15-17-11-24-25(14-31-17)39-10-9-38-24)18-5-7-23(40-16-18)22(35)12-19-20(30)13-32-21-6-8-26(37-4)33-27(19)21/h6,8,11,13-14,18,23H,5,7,9-10,12,15-16H2,1-4H3/t18-,23+/m1/s1.
What are the key properties of tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate?
tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate has a molecular weight of 568.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamate is sourced from PubChem (CID 67433105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).