1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea

C26H38FN3O4 — CID 163152536

IUPAC1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea
SMILESC[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCOCC3)CC[C@]2(C)CC[C@@H]1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H38FN3O4/c1-16(24(32)30-11-13-34-14-12-30)20-7-9-26(3)10-8-21(17(2)22(26)23(20)31)29-25(33)28-19-6-4-5-18(27)15-19/h4-6,15-17,20-23,31H,7-14H2,1-3H3,(H2,28,29,33)/t16-,17-,20-,21-,22+,23-,26+/m0/s1
InChIKeyNWMIKVUFUCIPPD-WZAQAUHGSA-N
MW475.61 g/mol
LogP3.63
Rot. Bonds4

About 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea

1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea (PubChem CID 163152536) has the molecular formula C26H38FN3O4 and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea
PubChem CID163152536
Molecular FormulaC26H38FN3O4
Molecular Weight475.61 g/mol
Exact Mass475.28
IUPAC Name1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea
SMILESC[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCOCC3)CC[C@]2(C)CC[C@@H]1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H38FN3O4/c1-16(24(32)30-11-13-34-14-12-30)20-7-9-26(3)10-8-21(17(2)22(26)23(20)31)29-25(33)28-19-6-4-5-18(27)15-19/h4-6,15-17,20-23,31H,7-14H2,1-3H3,(H2,28,29,33)/t16-,17-,20-,21-,22+,23-,26+/m0/s1
InChIKeyNWMIKVUFUCIPPD-WZAQAUHGSA-N
XLogP3.63
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-fluorobenzamide
CID 28962823
(2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide
CID 45361661
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
CID 162809587
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide
CID 163143495
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
CID 163087437
N-[8-hydroxy-1,4a-dimethyl-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 74578701
1-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-ethylurea
CID 38031829
N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 162810649
N-[8-hydroxy-1,4a-dimethyl-7-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 74578539
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
CID 28962953
N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
CID 38031675
(2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 162806306

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea (CID 163152536) is 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea is C[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCOCC3)CC[C@]2(C)CC[C@@H]1NC(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea?
The InChIKey is NWMIKVUFUCIPPD-WZAQAUHGSA-N. The full InChI is InChI=1S/C26H38FN3O4/c1-16(24(32)30-11-13-34-14-12-30)20-7-9-26(3)10-8-21(17(2)22(26)23(20)31)29-25(33)28-19-6-4-5-18(27)15-19/h4-6,15-17,20-23,31H,7-14H2,1-3H3,(H2,28,29,33)/t16-,17-,20-,21-,22+,23-,26+/m0/s1.
What are the key properties of 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea?
1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea has a molecular weight of 475.61 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 163152536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).