(1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene

C20H19BrClN — CID 135070951

IUPAC(1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESClc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1C(c1ccc(Br)cc1)N2
InChIInChI=1S/C20H19BrClN/c21-14-5-3-11(4-6-14)20-19-13-2-1-12(9-13)18(19)16-10-15(22)7-8-17(16)23-20/h3-8,10,12-13,18-20,23H,1-2,9H2/t12-,13+,18-,19-,20?/m1/s1
InChIKeyVNFPFBLWRRRBOR-VUQFYANISA-N
MW388.74 g/mol
LogP6.40
Rot. Bonds1

About (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene

(1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (PubChem CID 135070951) has the molecular formula C20H19BrClN and a molecular weight of 388.74 g/mol. Its IUPAC name is (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene.

Molecular Properties

Compound Name(1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
PubChem CID135070951
Molecular FormulaC20H19BrClN
Molecular Weight388.74 g/mol
Exact Mass387.04
IUPAC Name(1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESClc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1C(c1ccc(Br)cc1)N2
InChIInChI=1S/C20H19BrClN/c21-14-5-3-11(4-6-14)20-19-13-2-1-12(9-13)18(19)16-10-15(22)7-8-17(16)23-20/h3-8,10,12-13,18-20,23H,1-2,9H2/t12-,13+,18-,19-,20?/m1/s1
InChIKeyVNFPFBLWRRRBOR-VUQFYANISA-N
XLogP6.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.74
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The IUPAC name of (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (CID 135070951) is (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene.
What is the SMILES notation for (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The canonical SMILES for (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is Clc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1C(c1ccc(Br)cc1)N2.
What is the InChIKey of (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The InChIKey is VNFPFBLWRRRBOR-VUQFYANISA-N. The full InChI is InChI=1S/C20H19BrClN/c21-14-5-3-11(4-6-14)20-19-13-2-1-12(9-13)18(19)16-10-15(22)7-8-17(16)23-20/h3-8,10,12-13,18-20,23H,1-2,9H2/t12-,13+,18-,19-,20?/m1/s1.
What are the key properties of (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
(1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene has a molecular weight of 388.74 g/mol, XLogP of 6.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11R,12S)-10-(4-bromophenyl)-5-chloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is sourced from PubChem (CID 135070951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).