(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol

C24H32Cl2N2O2Si — CID 175028374

IUPAC(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(O)NCCC[C@H]1n1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIInChI=1S/C24H32Cl2N2O2Si/c1-24(2,3)31(4,5)30-22-21(7-6-12-27-23(22)29)28-19-10-8-15(25)13-17(19)18-14-16(26)9-11-20(18)28/h8-11,13-14,21-23,27,29H,6-7,12H2,1-5H3/t21-,22-,23?/m1/s1
InChIKeyWNVXCEHJPPZAOW-WELAQSEPSA-N
MW479.52 g/mol
LogP6.73
Rot. Bonds3

About (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol

(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol (PubChem CID 175028374) has the molecular formula C24H32Cl2N2O2Si and a molecular weight of 479.52 g/mol. Its IUPAC name is (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol.

Molecular Properties

Compound Name(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol
PubChem CID175028374
Molecular FormulaC24H32Cl2N2O2Si
Molecular Weight479.52 g/mol
Exact Mass478.16
IUPAC Name(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(O)NCCC[C@H]1n1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIInChI=1S/C24H32Cl2N2O2Si/c1-24(2,3)31(4,5)30-22-21(7-6-12-27-23(22)29)28-19-10-8-15(25)13-17(19)18-14-16(26)9-11-20(18)28/h8-11,13-14,21-23,27,29H,6-7,12H2,1-5H3/t21-,22-,23?/m1/s1
InChIKeyWNVXCEHJPPZAOW-WELAQSEPSA-N
XLogP6.73
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-(3,6-dichlorocarbazol-9-yl)oxan-4-ol
CID 155083992
(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol
CID 126530816
tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
CID 129133337
3,6-dichloro-9-[(4S)-3-fluoropiperidin-4-yl]carbazole
CID 144664156
3-(5-chloro-2-ethenyl-3-methylindol-1-yl)piperidin-4-ol
CID 123823024
6-chloro-1-methyl-3-pyrrolidin-2-ylquinazoline-2,4-dione
CID 117262573
5-chloro-1,2-dimethyl-3-piperidin-2-ylindole
CID 82666551
tert-butyl (3S,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate
CID 135315579
(3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-1-(3,3,3-trifluoropropyl)piperidin-3-ol
CID 76901571
4-chloro-N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxycyclohexyl]benzenesulfonamide
CID 155061442
9-[tert-butyl(dimethyl)silyl]oxy-2-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71282049
9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane
CID 144987858

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol?
The IUPAC name of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol (CID 175028374) is (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol.
What is the SMILES notation for (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol?
The canonical SMILES for (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol is CC(C)(C)[Si](C)(C)O[C@H]1C(O)NCCC[C@H]1n1c2ccc(Cl)cc2c2cc(Cl)ccc21.
What is the InChIKey of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol?
The InChIKey is WNVXCEHJPPZAOW-WELAQSEPSA-N. The full InChI is InChI=1S/C24H32Cl2N2O2Si/c1-24(2,3)31(4,5)30-22-21(7-6-12-27-23(22)29)28-19-10-8-15(25)13-17(19)18-14-16(26)9-11-20(18)28/h8-11,13-14,21-23,27,29H,6-7,12H2,1-5H3/t21-,22-,23?/m1/s1.
What are the key properties of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol?
(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol has a molecular weight of 479.52 g/mol, XLogP of 6.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dichlorocarbazol-9-yl)azepan-2-ol is sourced from PubChem (CID 175028374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).