(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

C25H29BrN6O — CID 143397120

IUPAC(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(Cc3ccc(Br)cc3)CC2NC1=O
InChIInChI=1S/C25H29BrN6O/c1-16(2)23-25(33)29-22-15-31(13-17-7-9-18(26)10-8-17)11-12-32(22)14-21-27-20-6-4-3-5-19(20)24(28-21)30-23/h3-10,16,22-23H,11-15H2,1-2H3,(H,29,33)(H,27,28,30)/t22?,23-/m0/s1
InChIKeyLMBRYYVIXBQLBQ-WCSIJFPASA-N
MW509.45 g/mol
LogP3.60
Rot. Bonds3

About (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (PubChem CID 143397120) has the molecular formula C25H29BrN6O and a molecular weight of 509.45 g/mol. Its IUPAC name is (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.

Molecular Properties

Compound Name(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
PubChem CID143397120
Molecular FormulaC25H29BrN6O
Molecular Weight509.45 g/mol
Exact Mass508.16
IUPAC Name(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(Cc3ccc(Br)cc3)CC2NC1=O
InChIInChI=1S/C25H29BrN6O/c1-16(2)23-25(33)29-22-15-31(13-17-7-9-18(26)10-8-17)11-12-32(22)14-21-27-20-6-4-3-5-19(20)24(28-21)30-23/h3-10,16,22-23H,11-15H2,1-2H3,(H,29,33)(H,27,28,30)/t22?,23-/m0/s1
InChIKeyLMBRYYVIXBQLBQ-WCSIJFPASA-N
XLogP3.60
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The IUPAC name of (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (CID 143397120) is (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.
What is the SMILES notation for (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The canonical SMILES for (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is CC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(Cc3ccc(Br)cc3)CC2NC1=O.
What is the InChIKey of (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The InChIKey is LMBRYYVIXBQLBQ-WCSIJFPASA-N. The full InChI is InChI=1S/C25H29BrN6O/c1-16(2)23-25(33)29-22-15-31(13-17-7-9-18(26)10-8-17)11-12-32(22)14-21-27-20-6-4-3-5-19(20)24(28-21)30-23/h3-10,16,22-23H,11-15H2,1-2H3,(H,29,33)(H,27,28,30)/t22?,23-/m0/s1.
What are the key properties of (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one has a molecular weight of 509.45 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is sourced from PubChem (CID 143397120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).