(14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione

C33H42FN3O4 — CID 58651049

About (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione

(14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione (PubChem CID 58651049) has the molecular formula C33H42FN3O4 and a molecular weight of 563.71 g/mol. Its IUPAC name is (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione.

Molecular Properties

• Compound Name: (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
• PubChem CID: 58651049
• Molecular Formula: C33H42FN3O4
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.32
• IUPAC Name: (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
• SMILES: C#Cc1cccc(C2(NC[C@@H](O)[C@@H]3Cc4cc(F)cc(c4)OCCCCN(CCC)C(=O)CCCC(=O)N3)CC2)c1
• InChI: InChI=1S/C33H42FN3O4/c1-3-15-37-16-5-6-17-41-28-20-25(19-27(34)22-28)21-29(36-31(39)11-8-12-32(37)40)30(38)23-35-33(13-14-33)26-10-7-9-24(4-2)18-26/h2,7,9-10,18-20,22,29-30,35,38H,3,5-6,8,11-17,21,23H2,1H3,(H,36,39)/t29-,30+/m0/s1
• InChIKey: JESUQTPUPFEYIY-XZWHSSHBSA-N
• XLogP: 4.06
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

The IUPAC name of (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione (CID 58651049) is (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione.

What is the SMILES notation for (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

The canonical SMILES for (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione is C#Cc1cccc(C2(NC[C@@H](O)[C@@H]3Cc4cc(F)cc(c4)OCCCCN(CCC)C(=O)CCCC(=O)N3)CC2)c1.

What is the InChIKey of (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

The InChIKey is JESUQTPUPFEYIY-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H42FN3O4/c1-3-15-37-16-5-6-17-41-28-20-25(19-27(34)22-28)21-29(36-31(39)11-8-12-32(37)40)30(38)23-35-33(13-14-33)26-10-7-9-24(4-2)18-26/h2,7,9-10,18-20,22,29-30,35,38H,3,5-6,8,11-17,21,23H2,1H3,(H,36,39)/t29-,30+/m0/s1.

What are the key properties of (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?

(14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione has a molecular weight of 563.71 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione is sourced from PubChem (CID 58651049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).