N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide

C40H41F2N5O6 — CID 168987558

About N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide

N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide (PubChem CID 168987558) has the molecular formula C40H41F2N5O6 and a molecular weight of 725.79 g/mol. Its IUPAC name is N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• PubChem CID: 168987558
• Molecular Formula: C40H41F2N5O6
• Molecular Weight: 725.79 g/mol
• Exact Mass: 725.30
• IUPAC Name: N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOC[C@@H](NC(=O)C=C)C5)c5c(nc4c3F)O[C@@H](C3(CN4CCOCC4)CC3)C[C@]5(C)O)c12
• InChI: InChI=1S/C40H41F2N5O6/c1-4-26-29(41)7-6-23-16-25(48)17-27(32(23)26)35-34(42)36-28(19-43-35)37(47-12-15-52-21-24(20-47)44-31(49)5-2)33-38(45-36)53-30(18-39(33,3)50)40(8-9-40)22-46-10-13-51-14-11-46/h1,5-7,16-17,19,24,30,48,50H,2,8-15,18,20-22H2,3H3,(H,44,49)/t24-,30+,39-/m0/s1
• InChIKey: DTEPMLDQAYJTQT-IRXDQBOASA-N
• XLogP: 4.39
• TPSA: 129.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.79
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The IUPAC name of N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide (CID 168987558) is N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide.

What is the SMILES notation for N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The canonical SMILES for N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOC[C@@H](NC(=O)C=C)C5)c5c(nc4c3F)O[C@@H](C3(CN4CCOCC4)CC3)C[C@]5(C)O)c12.

What is the InChIKey of N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The InChIKey is DTEPMLDQAYJTQT-IRXDQBOASA-N. The full InChI is InChI=1S/C40H41F2N5O6/c1-4-26-29(41)7-6-23-16-25(48)17-27(32(23)26)35-34(42)36-28(19-43-35)37(47-12-15-52-21-24(20-47)44-31(49)5-2)33-38(45-36)53-30(18-39(33,3)50)40(8-9-40)22-46-10-13-51-14-11-46/h1,5-7,16-17,19,24,30,48,50H,2,8-15,18,20-22H2,3H3,(H,44,49)/t24-,30+,39-/m0/s1.

What are the key properties of N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide has a molecular weight of 725.79 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-4-[(2R,4S)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-9-fluoro-4-hydroxy-4-methyl-2-[1-(morpholin-4-ylmethyl)cyclopropyl]-2,3-dihydropyrano[2,3-b][1,6]naphthyridin-5-yl]-1,4-oxazepan-6-yl]prop-2-enamide is sourced from PubChem (CID 168987558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).