(2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one

C39H51FN4O5 — CID 173138503

IUPAC(2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@@H](N)C(C)C)CC[C@@H]3c3ccc(O[C@H]4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C39H51FN4O5/c1-27(2)38(41)39(45)44-18-15-34(29-9-11-32(12-10-29)49-33-14-17-43(24-33)31-7-4-6-30(40)23-31)37(25-44)48-26-28-8-13-36-35(22-28)42(19-21-47-36)16-5-20-46-3/h4,6-13,22-23,27,33-34,37-38H,5,14-21,24-26,41H2,1-3H3/t33-,34+,37-,38-/m0/s1
InChIKeyQFNNVRYTQKTHKC-OMBFYSQOSA-N
MW674.86 g/mol
LogP5.60
Rot. Bonds13

About (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 173138503) has the molecular formula C39H51FN4O5 and a molecular weight of 674.86 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID173138503
Molecular FormulaC39H51FN4O5
Molecular Weight674.86 g/mol
Exact Mass674.38
IUPAC Name(2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@@H](N)C(C)C)CC[C@@H]3c3ccc(O[C@H]4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C39H51FN4O5/c1-27(2)38(41)39(45)44-18-15-34(29-9-11-32(12-10-29)49-33-14-17-43(24-33)31-7-4-6-30(40)23-31)37(25-44)48-26-28-8-13-36-35(22-28)42(19-21-47-36)16-5-20-46-3/h4,6-13,22-23,27,33-34,37-38H,5,14-21,24-26,41H2,1-3H3/t33-,34+,37-,38-/m0/s1
InChIKeyQFNNVRYTQKTHKC-OMBFYSQOSA-N
XLogP5.60
TPSA89.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.86
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

Acetamide,N-[2-[3,4-dihydro-7-[[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-piperidinyl]oxy]methyl]-1(2H)-quinolinyl]ethyl]-
CID 9851682
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 3240827
(2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140078
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
CID 16034203
US9918990, Example 110
CID 145866616
2-(2-Ethyl-6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-N-{3-[4-(2-fluorophenyl)piperazin-1-YL]propyl}acetamide
CID 6624416
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 5062227
(3S,4S,5R)-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 11519947
(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 16656757
4-[4-[3-(2-Fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 16735474
4-[4-[1-(2-Fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 16735475
4-[4-[3-(3-Fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 16735946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one (CID 173138503) is (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@@H](N)C(C)C)CC[C@@H]3c3ccc(O[C@H]4CCN(c5cccc(F)c5)C4)cc3)cc21.
What is the InChIKey of (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is QFNNVRYTQKTHKC-OMBFYSQOSA-N. The full InChI is InChI=1S/C39H51FN4O5/c1-27(2)38(41)39(45)44-18-15-34(29-9-11-32(12-10-29)49-33-14-17-43(24-33)31-7-4-6-30(40)23-31)37(25-44)48-26-28-8-13-36-35(22-28)42(19-21-47-36)16-5-20-46-3/h4,6-13,22-23,27,33-34,37-38H,5,14-21,24-26,41H2,1-3H3/t33-,34+,37-,38-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 674.86 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 173138503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).