(3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole

C42H47N3O2 — CID 170932465

About (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole

(3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole (PubChem CID 170932465) has the molecular formula C42H47N3O2 and a molecular weight of 625.86 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole.

Molecular Properties

• Compound Name: (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole
• PubChem CID: 170932465
• Molecular Formula: C42H47N3O2
• Molecular Weight: 625.86 g/mol
• Exact Mass: 625.37
• IUPAC Name: (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole
• SMILES: Cc1cc2c(cc1Oc1cc(C3=N[C@H]4CCCC[C@]4(C)O3)cc(C(C)C)c1)-n1c3ncccc3c3cc(C(C)(C)C)cc(c31)C2(C)C
• InChI: InChI=1S/C42H47N3O2/c1-24(2)26-18-27(39-44-36-14-10-11-15-42(36,9)47-39)20-29(19-26)46-35-23-34-32(17-25(35)3)41(7,8)33-22-28(40(4,5)6)21-31-30-13-12-16-43-38(30)45(34)37(31)33/h12-13,16-24,36H,10-11,14-15H2,1-9H3/t36-,42-/m0/s1
• InChIKey: VHMQQHSTHJGNKO-MVNOZWHVSA-N
• XLogP: 10.82
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.86
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole?

The IUPAC name of (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole (CID 170932465) is (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole.

What is the SMILES notation for (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole?

The canonical SMILES for (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole is Cc1cc2c(cc1Oc1cc(C3=N[C@H]4CCCC[C@]4(C)O3)cc(C(C)C)c1)-n1c3ncccc3c3cc(C(C)(C)C)cc(c31)C2(C)C.

What is the InChIKey of (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole?

The InChIKey is VHMQQHSTHJGNKO-MVNOZWHVSA-N. The full InChI is InChI=1S/C42H47N3O2/c1-24(2)26-18-27(39-44-36-14-10-11-15-42(36,9)47-39)20-29(19-26)46-35-23-34-32(17-25(35)3)41(7,8)33-22-28(40(4,5)6)21-31-30-13-12-16-43-38(30)45(34)37(31)33/h12-13,16-24,36H,10-11,14-15H2,1-9H3/t36-,42-/m0/s1.

What are the key properties of (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole?

(3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole has a molecular weight of 625.86 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole is sourced from PubChem (CID 170932465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).