1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine

C33H33BrFN5O4 — CID 166943921

IUPAC1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine
SMILESCN(Cc1cccc(F)c1)C1=NC=NCc2c1ncn2[C@@H]1O[C@H](COCc2ccc3ccccc3c2Br)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C33H33BrFN5O4/c1-33(2)43-29-26(17-41-16-22-12-11-21-8-4-5-10-24(21)27(22)34)42-32(30(29)44-33)40-19-38-28-25(40)14-36-18-37-31(28)39(3)15-20-7-6-9-23(35)13-20/h4-13,18-19,26,29-30,32H,14-17H2,1-3H3/t26-,29-,30-,32-/m1/s1
InChIKeyYKCLJKNZEAVMHI-BNXUFIDZSA-N
MW662.56 g/mol
LogP5.99
Rot. Bonds7

About 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine

1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine (PubChem CID 166943921) has the molecular formula C33H33BrFN5O4 and a molecular weight of 662.56 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine
PubChem CID166943921
Molecular FormulaC33H33BrFN5O4
Molecular Weight662.56 g/mol
Exact Mass661.17
IUPAC Name1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine
SMILESCN(Cc1cccc(F)c1)C1=NC=NCc2c1ncn2[C@@H]1O[C@H](COCc2ccc3ccccc3c2Br)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C33H33BrFN5O4/c1-33(2)43-29-26(17-41-16-22-12-11-21-8-4-5-10-24(21)27(22)34)42-32(30(29)44-33)40-19-38-28-25(40)14-36-18-37-31(28)39(3)15-20-7-6-9-23(35)13-20/h4-13,18-19,26,29-30,32H,14-17H2,1-3H3/t26-,29-,30-,32-/m1/s1
InChIKeyYKCLJKNZEAVMHI-BNXUFIDZSA-N
XLogP5.99
TPSA82.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine (CID 166943921) is 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine is CN(Cc1cccc(F)c1)C1=NC=NCc2c1ncn2[C@@H]1O[C@H](COCc2ccc3ccccc3c2Br)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine?
The InChIKey is YKCLJKNZEAVMHI-BNXUFIDZSA-N. The full InChI is InChI=1S/C33H33BrFN5O4/c1-33(2)43-29-26(17-41-16-22-12-11-21-8-4-5-10-24(21)27(22)34)42-32(30(29)44-33)40-19-38-28-25(40)14-36-18-37-31(28)39(3)15-20-7-6-9-23(35)13-20/h4-13,18-19,26,29-30,32H,14-17H2,1-3H3/t26-,29-,30-,32-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine?
1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine has a molecular weight of 662.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine is sourced from PubChem (CID 166943921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).