(5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

C27H36F2N2O4 — CID 159602495

IUPAC(5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(O)c(F)cc21.N[C@@H]1CCCCc2cc(O)c(F)cc21
InChIInChI=1S/C16H22FNO3.C11H14FNO/c1-16(2,3)21-15(20)18-13-7-5-4-6-10-8-14(19)12(17)9-11(10)13;12-9-6-8-7(5-11(9)14)3-1-2-4-10(8)13/h8-9,13,19H,4-7H2,1-3H3,(H,18,20);5-6,10,14H,1-4,13H2/t13-;10-/m11/s1
InChIKeyMLQWGSQUZVZPKP-RFSBDEKTSA-N
MW490.59 g/mol
LogP6.08
Rot. Bonds1

About (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

(5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (PubChem CID 159602495) has the molecular formula C27H36F2N2O4 and a molecular weight of 490.59 g/mol. Its IUPAC name is (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.

Molecular Properties

Compound Name(5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
PubChem CID159602495
Molecular FormulaC27H36F2N2O4
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name(5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(O)c(F)cc21.N[C@@H]1CCCCc2cc(O)c(F)cc21
InChIInChI=1S/C16H22FNO3.C11H14FNO/c1-16(2,3)21-15(20)18-13-7-5-4-6-10-8-14(19)12(17)9-11(10)13;12-9-6-8-7(5-11(9)14)3-1-2-4-10(8)13/h8-9,13,19H,4-7H2,1-3H3,(H,18,20);5-6,10,14H,1-4,13H2/t13-;10-/m11/s1
InChIKeyMLQWGSQUZVZPKP-RFSBDEKTSA-N
XLogP6.08
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
tert-butyl N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 134337615
methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate
CID 102372502
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080
tert-butyl N-[(1S)-6-[(1R)-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 129385774
tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
CID 153363923
tert-butyl N-[(1R)-6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68679984
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68925513
tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
CID 144863318

Frequently Asked Questions

What is the IUPAC name of (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The IUPAC name of (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (CID 159602495) is (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.
What is the SMILES notation for (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The canonical SMILES for (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(O)c(F)cc21.N[C@@H]1CCCCc2cc(O)c(F)cc21.
What is the InChIKey of (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The InChIKey is MLQWGSQUZVZPKP-RFSBDEKTSA-N. The full InChI is InChI=1S/C16H22FNO3.C11H14FNO/c1-16(2,3)21-15(20)18-13-7-5-4-6-10-8-14(19)12(17)9-11(10)13;12-9-6-8-7(5-11(9)14)3-1-2-4-10(8)13/h8-9,13,19H,4-7H2,1-3H3,(H,18,20);5-6,10,14H,1-4,13H2/t13-;10-/m11/s1.
What are the key properties of (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
(5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate has a molecular weight of 490.59 g/mol, XLogP of 6.08, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is sourced from PubChem (CID 159602495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).