N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide

C51H57FN4O8 — CID 70300794

IUPACN-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(CO)c1)NC1CN(C(=O)Cc2cccc(CO)c2)CC(OCc2ccc3c(c2)N(CCCO)CCO3)C1c1ccc(OC2CCN(c3cccc(F)c3)C2)cc1
InChIInChI=1S/C51H57FN4O8/c52-41-9-3-10-42(28-41)55-19-17-44(29-55)64-43-14-12-40(13-15-43)51-45(53-49(60)26-35-5-1-7-37(23-35)32-58)30-56(50(61)27-36-6-2-8-38(24-36)33-59)31-48(51)63-34-39-11-16-47-46(25-39)54(18-4-21-57)20-22-62-47/h1-3,5-16,23-25,28,44-45,48,51,57-59H,4,17-22,26-27,29-34H2,(H,53,60)
InChIKeyFSKXMBKGZILOLZ-UHFFFAOYSA-N
MW873.03 g/mol
LogP5.53
Rot. Bonds17

About N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide

N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide (PubChem CID 70300794) has the molecular formula C51H57FN4O8 and a molecular weight of 873.03 g/mol. Its IUPAC name is N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide
PubChem CID70300794
Molecular FormulaC51H57FN4O8
Molecular Weight873.03 g/mol
Exact Mass872.42
IUPAC NameN-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(CO)c1)NC1CN(C(=O)Cc2cccc(CO)c2)CC(OCc2ccc3c(c2)N(CCCO)CCO3)C1c1ccc(OC2CCN(c3cccc(F)c3)C2)cc1
InChIInChI=1S/C51H57FN4O8/c52-41-9-3-10-42(28-41)55-19-17-44(29-55)64-43-14-12-40(13-15-43)51-45(53-49(60)26-35-5-1-7-37(23-35)32-58)30-56(50(61)27-36-6-2-8-38(24-36)33-59)31-48(51)63-34-39-11-16-47-46(25-39)54(18-4-21-57)20-22-62-47/h1-3,5-16,23-25,28,44-45,48,51,57-59H,4,17-22,26-27,29-34H2,(H,53,60)
InChIKeyFSKXMBKGZILOLZ-UHFFFAOYSA-N
XLogP5.53
TPSA144.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.03
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide?
The IUPAC name of N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide (CID 70300794) is N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide?
The canonical SMILES for N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide is O=C(Cc1cccc(CO)c1)NC1CN(C(=O)Cc2cccc(CO)c2)CC(OCc2ccc3c(c2)N(CCCO)CCO3)C1c1ccc(OC2CCN(c3cccc(F)c3)C2)cc1.
What is the InChIKey of N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide?
The InChIKey is FSKXMBKGZILOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57FN4O8/c52-41-9-3-10-42(28-41)55-19-17-44(29-55)64-43-14-12-40(13-15-43)51-45(53-49(60)26-35-5-1-7-37(23-35)32-58)30-56(50(61)27-36-6-2-8-38(24-36)33-59)31-48(51)63-34-39-11-16-47-46(25-39)54(18-4-21-57)20-22-62-47/h1-3,5-16,23-25,28,44-45,48,51,57-59H,4,17-22,26-27,29-34H2,(H,53,60).
What are the key properties of N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide?
N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide has a molecular weight of 873.03 g/mol, XLogP of 5.53, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-[3-(hydroxymethyl)phenyl]acetyl]-5-[[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]-2-[3-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 70300794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).